smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(nc(-c3ccccc3)n2CCC[N@@H+]2CCCC[C@H]2C)c(N2CCOCC2)n1 ZINC000008017451 132280654 /nfs/dbraw/zinc/28/06/54/132280654.db2.gz KQAXOVRIAHANRP-LJQANCHMSA-N 1 1 434.588 3.903 1 0 IHAFMO CCCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](C)CC[C@]513 ZINC000003634630 562937158 /nfs/dbraw/zinc/93/71/58/562937158.db2.gz LZTLVWCCEHZVHM-YURBEMDOSA-N 1 1 425.569 3.554 1 0 IHAFMO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000003811831 562938380 /nfs/dbraw/zinc/93/83/80/562938380.db2.gz CPVZPPFHQBIJNB-KRWDZBQOSA-N 1 1 427.932 3.701 1 0 investigational IHAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCOCCSCCc1ccccc1)ccc2O ZINC000013524353 562991522 /nfs/dbraw/zinc/99/15/22/562991522.db2.gz SONQYZINFOTISY-UHFFFAOYSA-N 1 1 432.611 3.810 1 0 IHAFMO COc1ccccc1N1CC[NH+](CCCSc2nc3sc(C)c(C)c3c(=O)[nH]2)CC1 ZINC000013761017 563005001 /nfs/dbraw/zinc/00/50/01/563005001.db2.gz JVJGUZMHMWSYDT-UHFFFAOYSA-N 1 1 444.626 3.914 1 0 IHAFMO Cc1cc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc(N(C)C)c1 ZINC000013797307 563007489 /nfs/dbraw/zinc/00/74/89/563007489.db2.gz ATPFLJYVAXSNHV-UHFFFAOYSA-N 1 1 436.934 3.983 1 0 IHAFMO COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCC[N@H+]1Cc1ccccc1 ZINC000013820602 563009918 /nfs/dbraw/zinc/00/99/18/563009918.db2.gz BGNYQRZTZGGUOK-INIZCTEOSA-N 1 1 433.346 3.861 1 0 IHAFMO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181768 563027063 /nfs/dbraw/zinc/02/70/63/563027063.db2.gz DQIPAQIQIVTNGC-WZONZLPQSA-N 1 1 436.581 3.834 3 0 IHAFMO O=C1OCCN1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293128 563030917 /nfs/dbraw/zinc/03/09/17/563030917.db2.gz QKJLOTFQPVMUTF-JTHBVZDNSA-N 1 1 427.495 3.611 1 0 IHAFMO C[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N)ncc2C1 ZINC000026654992 563034801 /nfs/dbraw/zinc/03/48/01/563034801.db2.gz MXDNCXSBIMPXLA-QHCPKHFHSA-N 1 1 429.568 3.725 1 0 IHAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C[C@H](c1ccc(Br)cc1)[C@H](O)[C@@H]3O5 ZINC000026835453 563037301 /nfs/dbraw/zinc/03/73/01/563037301.db2.gz FTMOJONNELWCBK-SJBGRVAXSA-N 1 1 442.353 3.578 1 0 IHAFMO CC(C)C[NH+](CCCN1CCN(CCCNc2nc3ccccc3[nH]2)CC1)CC(C)C ZINC000027209228 563041006 /nfs/dbraw/zinc/04/10/06/563041006.db2.gz KLKKWCPJBTXWOV-UHFFFAOYSA-N 1 1 428.669 3.987 1 0 IHAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](CCCCc2ccccc2)CCO1 ZINC000027708449 563045567 /nfs/dbraw/zinc/04/55/67/563045567.db2.gz GJDNUVCWFRSBNU-LJQANCHMSA-N 1 1 445.991 3.774 1 0 IHAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](CCCCc2ccccc2)CCO1 ZINC000027708449 563045569 /nfs/dbraw/zinc/04/55/69/563045569.db2.gz GJDNUVCWFRSBNU-LJQANCHMSA-N 1 1 445.991 3.774 1 0 IHAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](C[C@@H](OC)c2scnc2C)CC1 ZINC000027982617 563048654 /nfs/dbraw/zinc/04/86/54/563048654.db2.gz RNDMKTLJKVINOC-LJQANCHMSA-N 1 1 445.585 3.590 1 0 IHAFMO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](C[C@H](OC)c2scnc2C)CC1 ZINC000027982621 563048672 /nfs/dbraw/zinc/04/86/72/563048672.db2.gz RNDMKTLJKVINOC-IBGZPJMESA-N 1 1 445.585 3.590 1 0 IHAFMO COc1ccc([C@H](CNC(=O)Cc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000028523477 563056280 /nfs/dbraw/zinc/05/62/80/563056280.db2.gz DSEDFCDPZCTTHR-SANMLTNESA-N 1 1 429.564 3.917 1 0 IHAFMO COc1c(O)ccc2c1[C@]13CC[N@@H+](CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000028954052 563070008 /nfs/dbraw/zinc/07/00/08/563070008.db2.gz DCARXLWLPRTJDD-XSBVVTFOSA-N 1 1 430.548 3.690 1 0 IHAFMO COc1cccc2c1[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000029340676 563078507 /nfs/dbraw/zinc/07/85/07/563078507.db2.gz AUTDQXWEIXAWCN-WMZOPIPTSA-N 1 1 447.560 3.575 1 0 IHAFMO Cc1nc2c(nc(-c3ccccc3)n2CC[NH+]2CCOCC2)c(NCc2ccccc2)n1 ZINC000034121912 563085663 /nfs/dbraw/zinc/08/56/63/563085663.db2.gz ZUKTYHOVEQVZPF-UHFFFAOYSA-N 1 1 428.540 3.746 1 0 IHAFMO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[N@@H+]1CCc2ccccc2C1 ZINC000036075082 563090784 /nfs/dbraw/zinc/09/07/84/563090784.db2.gz HPEPOTHFPMQGLO-UHFFFAOYSA-N 1 1 432.520 3.919 3 0 IHAFMO CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)C[N@H+]1CCc2ccccc2C1 ZINC000036075082 563090786 /nfs/dbraw/zinc/09/07/86/563090786.db2.gz HPEPOTHFPMQGLO-UHFFFAOYSA-N 1 1 432.520 3.919 3 0 IHAFMO O=C(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1cccc(OCCC[NH+]2CCOCC2)c1 ZINC000040861233 563108095 /nfs/dbraw/zinc/10/80/95/563108095.db2.gz RAKAPPJABUBSGD-UHFFFAOYSA-N 1 1 440.584 3.902 1 0 IHAFMO Cc1ccc2c(cccc2N2CC[N@@H+](CCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040897213 563110583 /nfs/dbraw/zinc/11/05/83/563110583.db2.gz WNZKLSJSPOZSAM-LJQANCHMSA-N 1 1 430.552 3.652 1 0 IHAFMO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045168826 563122678 /nfs/dbraw/zinc/12/26/78/563122678.db2.gz RXISBZQAIHBBBJ-QHCPKHFHSA-N 1 1 449.530 3.546 1 0 IHAFMO CC[C@H]1C[N@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC(CO)CC2)nc2ccc(OC)cc21 ZINC000045229642 563125927 /nfs/dbraw/zinc/12/59/27/563125927.db2.gz SLQATEZWVYPFSB-QLFMASBFSA-N 1 1 439.600 3.606 1 0 IHAFMO Cc1ccccc1OCCCC[N@H+](C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049000139 563135260 /nfs/dbraw/zinc/13/52/60/563135260.db2.gz BBXQNKGWZJNUKH-QHCPKHFHSA-N 1 1 430.499 3.544 1 0 IHAFMO COc1ccc(-c2nc3ncc(Br)c(N4CC[NH+](CC5CC5)CC4)c3[nH]2)cc1 ZINC000049034968 563136205 /nfs/dbraw/zinc/13/62/05/563136205.db2.gz SJSGETNZEOIGHE-UHFFFAOYSA-N 1 1 442.361 3.928 1 0 IHAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(C)cc3F)C2)n1C ZINC000049046410 563136586 /nfs/dbraw/zinc/13/65/86/563136586.db2.gz QVNYQMPOJPXEFQ-OPAMFIHVSA-N 1 1 427.549 3.982 1 0 IHAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@H+]2C/C=C/CF ZINC000058563667 563144447 /nfs/dbraw/zinc/14/44/47/563144447.db2.gz YANGDSFZAMQEBP-MBHMRJJTSA-N 1 1 443.300 3.926 1 0 IHAFMO CSc1ncnc2c1ncn2CCCN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000061922467 563149410 /nfs/dbraw/zinc/14/94/10/563149410.db2.gz IIXYGNGSZRUPMC-UHFFFAOYSA-N 1 1 432.597 3.909 3 0 IHAFMO CC(C)c1ccccc1OCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cccc3cccnc32)C1 ZINC000095575545 563185700 /nfs/dbraw/zinc/18/57/00/563185700.db2.gz NWTFCLNCCNYNPB-FQEVSTJZSA-N 1 1 439.581 3.790 1 0 IHAFMO CC(C)c1ccccc1OCC[N@H+]1CC[C@H](NS(=O)(=O)c2cccc3cccnc32)C1 ZINC000095575545 563185701 /nfs/dbraw/zinc/18/57/01/563185701.db2.gz NWTFCLNCCNYNPB-FQEVSTJZSA-N 1 1 439.581 3.790 1 0 IHAFMO CSc1ccccc1OCC[NH+]1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000095580172 563187154 /nfs/dbraw/zinc/18/71/54/563187154.db2.gz QUVFEIAGJQJKEC-UHFFFAOYSA-N 1 1 447.047 3.945 1 0 IHAFMO COc1cccc(C[N@@H+]2[C@H](CO)[C@@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 ZINC000095796249 563194584 /nfs/dbraw/zinc/19/45/84/563194584.db2.gz JNOYTBHGHFWDJH-XNMGPUDCSA-N 1 1 444.575 3.919 1 0 IHAFMO COc1cccc(C[N@H+]2[C@H](CO)[C@@H](c3ccccc3)C23CN(Cc2ccccc2OC)C3)c1 ZINC000095796249 563194586 /nfs/dbraw/zinc/19/45/86/563194586.db2.gz JNOYTBHGHFWDJH-XNMGPUDCSA-N 1 1 444.575 3.919 1 0 IHAFMO COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C23C[NH+](Cc2ccccc2OC)C3)c1 ZINC000095796249 563194588 /nfs/dbraw/zinc/19/45/88/563194588.db2.gz JNOYTBHGHFWDJH-XNMGPUDCSA-N 1 1 444.575 3.919 1 0 IHAFMO CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCC[N@@H+](CC5CC5)C[C@@H]34)cc2)cc1 ZINC000095875026 563194869 /nfs/dbraw/zinc/19/48/69/563194869.db2.gz FYZZZDWKAPHWBL-GMQQYTKMSA-N 1 1 447.623 3.690 1 0 IHAFMO CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)[N@@H+]4CCCCN(CC5CC5)C[C@@H]34)cc2)cc1 ZINC000095875026 563194870 /nfs/dbraw/zinc/19/48/70/563194870.db2.gz FYZZZDWKAPHWBL-GMQQYTKMSA-N 1 1 447.623 3.690 1 0 IHAFMO CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)[N@H+]4CCCCN(CC5CC5)C[C@@H]34)cc2)cc1 ZINC000095875026 563194871 /nfs/dbraw/zinc/19/48/71/563194871.db2.gz FYZZZDWKAPHWBL-GMQQYTKMSA-N 1 1 447.623 3.690 1 0 IHAFMO C[C@@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095919488 291372872 /nfs/dbraw/zinc/37/28/72/291372872.db2.gz IQDIERHFZVCNRZ-YEUIFFHHSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO O=C(c1cccc(C[N@@H+]2CCN3c4ccccc4OC[C@H]3C2)c1)N1CCc2ccccc21 ZINC000000600486 132227538 /nfs/dbraw/zinc/22/75/38/132227538.db2.gz DDOCOMAAXSLYLB-HSZRJFAPSA-N 1 1 425.532 3.973 1 0 IHAFMO O=C(c1cccc(C[N@H+]2CCN3c4ccccc4OC[C@H]3C2)c1)N1CCc2ccccc21 ZINC000000600486 132227541 /nfs/dbraw/zinc/22/75/41/132227541.db2.gz DDOCOMAAXSLYLB-HSZRJFAPSA-N 1 1 425.532 3.973 1 0 IHAFMO Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000003827348 562938975 /nfs/dbraw/zinc/93/89/75/562938975.db2.gz DBVSPUURNDDMFE-OZBXUNDUSA-N 1 1 440.543 3.602 1 0 IHAFMO O=C(Cc1ccccc1)NC1CC[NH+](Cc2ccccc2I)CC1 ZINC000013470612 562987797 /nfs/dbraw/zinc/98/77/97/562987797.db2.gz PXDZOPOIDRWDLS-UHFFFAOYSA-N 1 1 434.321 3.615 1 0 IHAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2 ZINC000013761432 563005178 /nfs/dbraw/zinc/00/51/78/563005178.db2.gz XEKPFTUMZGJWTH-FQEVSTJZSA-N 1 1 428.598 3.565 1 0 IHAFMO C/C=C/C[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)OC ZINC000013761877 563005301 /nfs/dbraw/zinc/00/53/01/563005301.db2.gz WIPQYHNDILMGTM-KGAMEKGQSA-N 1 1 425.310 3.977 1 0 IHAFMO CN1CC[NH+](CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 ZINC000021289485 563025339 /nfs/dbraw/zinc/02/53/39/563025339.db2.gz KISSTWCKUJFAKX-UHFFFAOYSA-N 1 1 446.382 3.946 1 0 IHAFMO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181772 563027098 /nfs/dbraw/zinc/02/70/98/563027098.db2.gz DQIPAQIQIVTNGC-MBSDFSHPSA-N 1 1 436.581 3.834 3 0 IHAFMO O=C1NCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667588 563035172 /nfs/dbraw/zinc/03/51/72/563035172.db2.gz SUHGCSTVQXPTOC-GGAORHGYSA-N 1 1 442.966 3.699 1 0 IHAFMO O=C1NCCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667588 563035174 /nfs/dbraw/zinc/03/51/74/563035174.db2.gz SUHGCSTVQXPTOC-GGAORHGYSA-N 1 1 442.966 3.699 1 0 IHAFMO CC(=O)O[C@@H]1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H](C[C@@H]1c1ccccc1)[C@@]42CC[N@H+]3C1CC1 ZINC000026838436 563037464 /nfs/dbraw/zinc/03/74/64/563037464.db2.gz HHTYJKRXTYOCDG-AHLXEXMOSA-N 1 1 431.532 3.919 1 0 IHAFMO COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1N1CC[NH2+]CC1 ZINC000027642286 563045078 /nfs/dbraw/zinc/04/50/78/563045078.db2.gz GMRIJJMGOGNEBK-UHFFFAOYSA-N 1 1 449.882 3.578 1 0 IHAFMO O=C(N[C@@H]1C=CC=CN1)N[C@@H]1CCCC[C@H]1C[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000028520383 563055922 /nfs/dbraw/zinc/05/59/22/563055922.db2.gz JJXWIXOUYRXGJG-NEUULRRLSA-N 1 1 426.580 3.937 1 0 IHAFMO C[C@H]1CCC[N@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1 ZINC000028870312 563067454 /nfs/dbraw/zinc/06/74/54/563067454.db2.gz WUNPQUANLDUHHI-IBGZPJMESA-N 1 1 439.531 3.568 1 0 IHAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O ZINC000028884362 563067893 /nfs/dbraw/zinc/06/78/93/563067893.db2.gz SQNIJXWIDOCNNU-KRWDZBQOSA-N 1 1 437.515 3.616 1 0 IHAFMO Cc1nc2cc3c(cc2o1)CC[N@H+](CCCSc1nnc(-c2cccnc2)n1C)CC3 ZINC000029127368 563074916 /nfs/dbraw/zinc/07/49/16/563074916.db2.gz CVPRWHZDWBRVGS-UHFFFAOYSA-N 1 1 434.569 3.910 1 0 IHAFMO O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(OCCC[NH+]2CCOCC2)cc1 ZINC000043024215 563117345 /nfs/dbraw/zinc/11/73/45/563117345.db2.gz RBNFUUJQUFQTFR-UHFFFAOYSA-N 1 1 438.446 3.868 1 0 IHAFMO CN(C)C[C@@H]1CCC[N@@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccc(F)cc1 ZINC000045228306 563125713 /nfs/dbraw/zinc/12/57/13/563125713.db2.gz PYIRTXRTDVNPNH-FQEVSTJZSA-N 1 1 436.531 3.905 1 0 IHAFMO CN(C)C[C@@H]1CCC[N@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccc(F)cc1 ZINC000045228306 563125714 /nfs/dbraw/zinc/12/57/14/563125714.db2.gz PYIRTXRTDVNPNH-FQEVSTJZSA-N 1 1 436.531 3.905 1 0 IHAFMO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=O)Nc4cccc(Br)c4)[C@@H](C)C3)c12 ZINC000045284956 563128091 /nfs/dbraw/zinc/12/80/91/563128091.db2.gz CPJGIRFFPLPFGW-ZDUSSCGKSA-N 1 1 429.322 3.771 1 0 IHAFMO O=C1c2ccc(Cl)cc2N(CN2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)C1=O ZINC000045357629 563132802 /nfs/dbraw/zinc/13/28/02/563132802.db2.gz XTKZJDXOPQSNHN-UHFFFAOYSA-N 1 1 441.318 3.851 1 0 IHAFMO Cc1cc2nc(N3CCC[N@@H+](Cc4cccn4-c4ncccn4)CC3)nc(C)c2cc1C ZINC000055042562 563142294 /nfs/dbraw/zinc/14/22/94/563142294.db2.gz BBMMRBDAESDSJI-UHFFFAOYSA-N 1 1 427.556 3.848 1 0 IHAFMO C[C@H](CC[NH+]1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000062212967 563152063 /nfs/dbraw/zinc/15/20/63/563152063.db2.gz HWXMRCZFHJLHLW-HXUWFJFHSA-N 1 1 439.600 3.558 1 0 IHAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CC[C@@]3(C2)CCOc2ccccc23)n1C ZINC000064527777 563154692 /nfs/dbraw/zinc/15/46/92/563154692.db2.gz KYBVEQYZQWILGN-QFIPXVFZSA-N 1 1 425.558 3.687 1 0 IHAFMO Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH+]1 ZINC000096928678 563198347 /nfs/dbraw/zinc/19/83/47/563198347.db2.gz SVIMAXIFVBORAZ-UHFFFAOYSA-N 1 1 445.017 3.788 1 0 IHAFMO CCC(CC)c1nn(CCCO)c2c1N=C(c1ccc(-n3cc[nH+]c3C)cc1)CNC2=O ZINC000096928706 563198360 /nfs/dbraw/zinc/19/83/60/563198360.db2.gz WZSOTKLNDCZYAU-UHFFFAOYSA-N 1 1 434.544 3.527 1 0 IHAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]3O5 ZINC000096932834 563198946 /nfs/dbraw/zinc/19/89/46/563198946.db2.gz YZMTWFVBOAETSA-YCGWHSRDSA-N 1 1 448.950 3.689 1 0 IHAFMO C[C@H]1CC[C@H]2[N@H+](C[C@@H]3[C@H]4C[C@H]5[C@@H](CC(=O)[C@@H]6C[C@@H](O)CC[C@@]56C)[C@@H]4CC[C@@H]3[C@]2(C)O)C1 ZINC000095098766 291373222 /nfs/dbraw/zinc/37/32/22/291373222.db2.gz IQDIERHFZVCNRZ-OKYQRNMKSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCC[N@H+](C)C4)c3)oc2C)[nH]1 ZINC000011996496 562980284 /nfs/dbraw/zinc/98/02/84/562980284.db2.gz SUUGCXVLGYTLQL-LJQANCHMSA-N 1 1 449.555 3.805 1 0 IHAFMO CCNc1ccc[nH+]c1N1CCN(C(=O)[C@@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 ZINC000013651279 562999201 /nfs/dbraw/zinc/99/92/01/562999201.db2.gz XFRCTEOFUJKTHL-RUZDIDTESA-N 1 1 438.572 3.577 1 0 IHAFMO O=C1NCCN1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940752 563026876 /nfs/dbraw/zinc/02/68/76/563026876.db2.gz SUHGCSTVQXPTOC-JTHBVZDNSA-N 1 1 442.966 3.699 1 0 IHAFMO O=C1NCCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940752 563026877 /nfs/dbraw/zinc/02/68/77/563026877.db2.gz SUHGCSTVQXPTOC-JTHBVZDNSA-N 1 1 442.966 3.699 1 0 IHAFMO Fc1ccc([C@H]2C[C@@H]([NH+]3CCN(CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376457 563031100 /nfs/dbraw/zinc/03/11/00/563031100.db2.gz HLRUIZCWWSCWOZ-FYYLOGMGSA-N 1 1 442.579 3.761 1 0 IHAFMO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](CCc2ccccc2)C1 ZINC000026661809 563034980 /nfs/dbraw/zinc/03/49/80/563034980.db2.gz UIDILJWJRJJVSD-SFHVURJKSA-N 1 1 441.959 3.744 1 0 IHAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1coc3ccccc13)CC2 ZINC000028007575 563049614 /nfs/dbraw/zinc/04/96/14/563049614.db2.gz MGGBWBKGBQPBHX-UHFFFAOYSA-N 1 1 436.552 3.942 1 0 IHAFMO CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029209386 563076530 /nfs/dbraw/zinc/07/65/30/563076530.db2.gz INLLPUJBUVGMGG-SFHVURJKSA-N 1 1 431.964 3.732 1 0 IHAFMO CC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 ZINC000034841994 563088292 /nfs/dbraw/zinc/08/82/92/563088292.db2.gz BNXCKNFYLODKCG-GOSISDBHSA-N 1 1 439.506 3.990 1 0 IHAFMO C[C@H]1CN(c2ccc3ccccc3n2)CC[N@H+]1CCCCN1C(=O)c2ccccc2C1=O ZINC000040943080 563113535 /nfs/dbraw/zinc/11/35/35/563113535.db2.gz NGASNWUKBBDWEM-IBGZPJMESA-N 1 1 428.536 3.822 1 0 IHAFMO O=C(c1ccccc1)c1cc(OC(=O)N2CC[NH+]3CCC2CC3)ccc1Br ZINC000043078267 563118365 /nfs/dbraw/zinc/11/83/65/563118365.db2.gz VVRPKFMCZNMWRF-UHFFFAOYSA-N 1 1 429.314 3.959 1 0 IHAFMO COc1ccc(C(=O)N2CCc3cc4nccc(N5CC[N@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045167980 563122486 /nfs/dbraw/zinc/12/24/86/563122486.db2.gz INDHOQTZMJKQLU-FQEVSTJZSA-N 1 1 428.536 3.731 1 0 IHAFMO O=C(C[NH+]1CCCCC1)Nc1ccc(Nc2nccc(NC[C@@H](O)c3ccccc3)n2)cc1 ZINC000045322837 563130567 /nfs/dbraw/zinc/13/05/67/563130567.db2.gz MIKPGJHYRRBNLX-JOCHJYFZSA-N 1 1 446.555 3.790 1 0 IHAFMO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCC2)cc1 ZINC000058468776 563143495 /nfs/dbraw/zinc/14/34/95/563143495.db2.gz KYRLBWPPCQXLFP-TZRRMPRUSA-N 1 1 432.547 3.651 1 0 IHAFMO C[C@@H](CC[NH+]1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000058506488 563143796 /nfs/dbraw/zinc/14/37/96/563143796.db2.gz HWXMRCZFHJLHLW-FQEVSTJZSA-N 1 1 439.600 3.558 1 0 IHAFMO Cc1cc2c(cc1F)nc1c(c2C[NH+]2CCN(C)CC2)Cn2c-1cc1ccccc1c2=O ZINC000058540902 563144226 /nfs/dbraw/zinc/14/42/26/563144226.db2.gz KPVVYFTZQUZZKL-UHFFFAOYSA-N 1 1 428.511 3.773 1 0 IHAFMO O=C(Nc1ccc(-c2nnc(NCCC[N@H+]3CCCOCC3)o2)cc1)c1ccccc1F ZINC000084619398 563174599 /nfs/dbraw/zinc/17/45/99/563174599.db2.gz BZCRYUMMFUBHKD-UHFFFAOYSA-N 1 1 439.491 3.652 1 0 IHAFMO C[N@H+]1C[C@H](C(=O)N2CCCCC2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095571716 563184539 /nfs/dbraw/zinc/18/45/39/563184539.db2.gz OBQGMLYICJHUFM-KBEBWBJJSA-N 1 1 432.568 3.578 1 0 IHAFMO O=S(=O)(N[C@@H]1CC[N@H+](CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579555 563187090 /nfs/dbraw/zinc/18/70/90/563187090.db2.gz GXJGVXJVSZWVLE-LJQANCHMSA-N 1 1 428.579 3.847 1 0 IHAFMO O=S(=O)(N[C@@H]1CC[N@@H+](CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579555 563187091 /nfs/dbraw/zinc/18/70/91/563187091.db2.gz GXJGVXJVSZWVLE-LJQANCHMSA-N 1 1 428.579 3.847 1 0 IHAFMO CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([C@H]5CCC[NH2+]5)CC4)cc3)cc2C1 ZINC000096284382 563197274 /nfs/dbraw/zinc/19/72/74/563197274.db2.gz OBWFOTDCVMCZMZ-RUZDIDTESA-N 1 1 446.595 3.879 1 0 IHAFMO CC[C@H](C)[N@@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000004104229 562941999 /nfs/dbraw/zinc/94/19/99/562941999.db2.gz RJKBUEKLODYESO-SFHVURJKSA-N 1 1 434.577 3.728 3 0 IHAFMO Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@@H]1CCCCC[N@@H+]1C ZINC000011995563 562980180 /nfs/dbraw/zinc/98/01/80/562980180.db2.gz ZCPZDANLZJWIPS-QFIPXVFZSA-N 1 1 447.539 3.788 1 0 IHAFMO COC[C@@H]1CC[N@H+](Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)C1 ZINC000015074520 563017557 /nfs/dbraw/zinc/01/75/57/563017557.db2.gz GAYIHJJBXFHGHP-QGZVFWFLSA-N 1 1 438.959 3.655 3 0 IHAFMO COC[C@@H]1CC[N@@H+](Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)C1 ZINC000015074520 563017558 /nfs/dbraw/zinc/01/75/58/563017558.db2.gz GAYIHJJBXFHGHP-QGZVFWFLSA-N 1 1 438.959 3.655 3 0 IHAFMO COc1ccccc1N1CC[NH+]([C@@H](c2cccs2)[C@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181775 563027067 /nfs/dbraw/zinc/02/70/67/563027067.db2.gz DQIPAQIQIVTNGC-FDDCHVKYSA-N 1 1 436.581 3.834 3 0 IHAFMO COc1ccc(-n2nnnc2-c2ccccc2)cc1C[NH2+][C@H]1CCCN[C@H]1c1ccccc1 ZINC000025976637 563027892 /nfs/dbraw/zinc/02/78/92/563027892.db2.gz NMRIUXKIJDWEAY-ZCYQVOJMSA-N 1 1 440.551 3.921 1 0 IHAFMO O=C1NCCN1CCCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376663 563031184 /nfs/dbraw/zinc/03/11/84/563031184.db2.gz UIKUTSSOIQGDCL-VWNXMTODSA-N 1 1 440.538 3.779 1 0 IHAFMO COC(=O)/C=C1\CC[N@@H+](C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027557837 563043919 /nfs/dbraw/zinc/04/39/19/563043919.db2.gz XVAYHCVKNSKOJY-MOKGIYGOSA-N 1 1 425.356 3.722 1 0 IHAFMO COc1cc2[nH+]c(NCCCCCCCNC(=O)c3ccco3)nc(N)c2cc1OC ZINC000027629310 563044755 /nfs/dbraw/zinc/04/47/55/563044755.db2.gz QRWMUWUGGNFFIH-UHFFFAOYSA-N 1 1 427.505 3.615 1 0 IHAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1c[nH]c3ccccc13)CC2 ZINC000028006895 563049463 /nfs/dbraw/zinc/04/94/63/563049463.db2.gz SPNGKSNHBFBZOW-UHFFFAOYSA-N 1 1 435.568 3.677 1 0 IHAFMO Cc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CC[N@@H+](C)C3)C2)s1 ZINC000028461849 563055109 /nfs/dbraw/zinc/05/51/09/563055109.db2.gz KQXXPMJLPKLSLI-MOPGFXCFSA-N 1 1 440.613 3.626 1 0 IHAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1 ZINC000028525725 563056732 /nfs/dbraw/zinc/05/67/32/563056732.db2.gz HZYGVALVFFNNGE-UHFFFAOYSA-N 1 1 425.335 3.860 1 0 IHAFMO C/C=C/C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 ZINC000028769882 563064436 /nfs/dbraw/zinc/06/44/36/563064436.db2.gz WIPQYHNDILMGTM-MAXJFLJGSA-N 1 1 425.310 3.977 1 0 IHAFMO COc1ccc2c(c1OC)[C@]13CC[N@H+](CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000028954050 563069991 /nfs/dbraw/zinc/06/99/91/563069991.db2.gz DWSKUCKCKWZRHM-RYRVMRHHSA-N 1 1 444.575 3.993 1 0 IHAFMO C[C@@H]1CN(c2ccc(F)c(NS(=O)(=O)c3ccc(-c4ccccn4)s3)c2)C[C@H](C)[NH2+]1 ZINC000029124730 563074195 /nfs/dbraw/zinc/07/41/95/563074195.db2.gz PQZLGRWBEPRBOT-GASCZTMLSA-N 1 1 446.573 3.937 1 0 IHAFMO O[C@H]1CCC[N@@H+](CCCNc2nc(Nc3cccc4nsnc43)nc3ccccc32)C1 ZINC000029203147 563076342 /nfs/dbraw/zinc/07/63/42/563076342.db2.gz GFJLAHMNNYVTLF-HNNXBMFYSA-N 1 1 435.557 3.637 1 0 IHAFMO Nc1cc(C(F)(F)F)cc2[nH+]c(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c21 ZINC000038157649 563096866 /nfs/dbraw/zinc/09/68/66/563096866.db2.gz UHGZUQJPUZPSOZ-UHFFFAOYSA-N 1 1 430.356 3.904 1 0 IHAFMO O=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)[C@H](O)CC12CC3CC(CC(C3)C1)C2 ZINC000040862838 563108408 /nfs/dbraw/zinc/10/84/08/563108408.db2.gz KOLANRYOTHLHJT-LKUXSMQASA-N 1 1 442.600 3.694 1 0 IHAFMO CC(=O)Nc1cc(-c2cccc(O[C@@H]3CC[N@H+](C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040894309 563110248 /nfs/dbraw/zinc/11/02/48/563110248.db2.gz UAVPYOCGCXNBPX-OAQYLSRUSA-N 1 1 434.544 3.766 1 0 IHAFMO COc1cccc(-c2cn(-c3ccc(OCCn4ccnc4)cc3)c3nc[nH+]c(N)c23)c1 ZINC000040897796 563110666 /nfs/dbraw/zinc/11/06/66/563110666.db2.gz RDHGFORECCSYET-UHFFFAOYSA-N 1 1 426.480 3.954 1 0 IHAFMO Cc1ccccc1[C@H]1CC(=O)N(CC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000040950011 563113793 /nfs/dbraw/zinc/11/37/93/563113793.db2.gz GPWBBTISZUBWAP-OAQYLSRUSA-N 1 1 445.485 3.679 1 0 IHAFMO CCc1sc(N2CC[NH+](C)CC2)nc1C(=O)NCCc1ccc(Cl)c(Cl)c1 ZINC000045193125 563123981 /nfs/dbraw/zinc/12/39/81/563123981.db2.gz QRIKBWODGCCYKM-UHFFFAOYSA-N 1 1 427.401 3.737 1 0 IHAFMO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=O)Nc4cccc(Br)c4)[C@H](C)C3)c12 ZINC000045285967 563128283 /nfs/dbraw/zinc/12/82/83/563128283.db2.gz CPJGIRFFPLPFGW-CYBMUJFWSA-N 1 1 429.322 3.771 1 0 IHAFMO Cc1cc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 ZINC000059276544 563146563 /nfs/dbraw/zinc/14/65/63/563146563.db2.gz KAYQBTYXKUYJFY-WMZHIEFXSA-N 1 1 430.556 3.891 1 0 IHAFMO COc1ccc(C[N@@H+](C)CCCn2cnc3c2ncnc3OCc2ccccc2)cc1OC ZINC000061935964 563150873 /nfs/dbraw/zinc/15/08/73/563150873.db2.gz UFKOEFXJNVDRGB-UHFFFAOYSA-N 1 1 447.539 3.945 3 0 IHAFMO CN1CCN(c2nc3ccccc3n2C2CC[NH+](C3(CO)CCCCCCC3)CC2)CC1 ZINC000066101138 563158248 /nfs/dbraw/zinc/15/82/48/563158248.db2.gz KKZDLJLLJLHPRT-UHFFFAOYSA-N 1 1 439.648 3.900 1 0 IHAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181225 563167136 /nfs/dbraw/zinc/16/71/36/563167136.db2.gz CTVXXXLPYWOUHW-LJQANCHMSA-N 1 1 434.544 3.658 1 0 IHAFMO Cc1nc2cnc(Oc3ccc4c(c3)OCO4)cc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073313938 563172337 /nfs/dbraw/zinc/17/23/37/563172337.db2.gz FMJPREYATSHGCP-KRWDZBQOSA-N 1 1 436.512 3.741 1 0 IHAFMO C[N@H+]1C[C@H](C(=O)Nc2ccncc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095576466 563186050 /nfs/dbraw/zinc/18/60/50/563186050.db2.gz LIXSBGIWYDEXJR-LVNIDGMPSA-N 1 1 441.535 3.600 1 0 IHAFMO COc1cccc(CN(CCC[NH+]2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1 ZINC000095589017 563189537 /nfs/dbraw/zinc/18/95/37/563189537.db2.gz REMVIDDMNBYDJS-UHFFFAOYSA-N 1 1 449.555 3.842 1 0 IHAFMO Cc1nc2c(nc(-c3ccccc3)n2CCC[N@@H+]2CCCC[C@@H]2C)c(N2CCOCC2)n1 ZINC000008017444 132280656 /nfs/dbraw/zinc/28/06/56/132280656.db2.gz KQAXOVRIAHANRP-IBGZPJMESA-N 1 1 434.588 3.903 1 0 IHAFMO CCC[N@@H+](CCCCNS(=O)(=O)c1ccc(C)cc1)[C@H]1COc2cccc(OC)c2C1 ZINC000001554701 562922960 /nfs/dbraw/zinc/92/29/60/562922960.db2.gz GCJDLTIMRVUXDP-HXUWFJFHSA-N 1 1 446.613 3.778 1 0 IHAFMO CC[NH+](CC)CCCCC1CCN(CC(=O)N2C[C@@H](C)C(=O)Nc3ccccc32)CC1 ZINC000005807582 562944693 /nfs/dbraw/zinc/94/46/93/562944693.db2.gz JVGJXYDMHHAVDU-HXUWFJFHSA-N 1 1 428.621 3.832 1 0 IHAFMO CCC[N@@H+](CCCON1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737084 563002430 /nfs/dbraw/zinc/00/24/30/563002430.db2.gz AHHHNGSCPKOKHX-IBGZPJMESA-N 1 1 444.572 3.742 1 0 IHAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)N(S(C)(=O)=O)CC2 ZINC000013761435 563005210 /nfs/dbraw/zinc/00/52/10/563005210.db2.gz VDJUYPQUGJRMOS-FQEVSTJZSA-N 1 1 428.598 3.612 1 0 IHAFMO O=S1(=O)c2cccc3cccc(c23)N1CCC[NH+]1CCN(c2cccc(F)c2)CC1 ZINC000013823482 563010269 /nfs/dbraw/zinc/01/02/69/563010269.db2.gz GZVYNCBPEHDVIB-UHFFFAOYSA-N 1 1 425.529 3.700 1 0 IHAFMO Cc1nc2sccn2c1CN1CCOc2ccc(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000020210000 563024033 /nfs/dbraw/zinc/02/40/33/563024033.db2.gz FPMNBWYZLOKGEC-CALCHBBNSA-N 1 1 426.586 3.708 1 0 IHAFMO Cc1nc2sccn2c1CN1CCOc2ccc(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)cc2C1 ZINC000020210000 563024034 /nfs/dbraw/zinc/02/40/34/563024034.db2.gz FPMNBWYZLOKGEC-CALCHBBNSA-N 1 1 426.586 3.708 1 0 IHAFMO CN1CCN(CCN2CC[NH+]([C@@H]3C[C@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296470 563030991 /nfs/dbraw/zinc/03/09/91/563030991.db2.gz OJVLTRBLPKFAOC-ISKFKSNPSA-N 1 1 440.538 3.527 1 0 IHAFMO Cn1nc(C2=CC[N@@H+](CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000026495827 563032582 /nfs/dbraw/zinc/03/25/82/563032582.db2.gz MWMKLQFOQVUILF-HSZRJFAPSA-N 1 1 434.515 3.605 1 0 IHAFMO C[N@@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N)ncc2C1 ZINC000026654987 563034762 /nfs/dbraw/zinc/03/47/62/563034762.db2.gz MXDNCXSBIMPXLA-HSZRJFAPSA-N 1 1 429.568 3.725 1 0 IHAFMO S=C1C[N@@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1 ZINC000027749547 563046743 /nfs/dbraw/zinc/04/67/43/563046743.db2.gz PMVKMDBUCBQGHZ-UHFFFAOYSA-N 1 1 430.581 3.826 1 0 IHAFMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827015 563066571 /nfs/dbraw/zinc/06/65/71/563066571.db2.gz OKHUDYOUNFDWEI-LEWJYISDSA-N 1 1 440.440 3.579 1 0 IHAFMO Brc1cccc(Nc2ncnc3ccncc32)c1NCCC[NH+]1CCOCC1 ZINC000029133795 563075993 /nfs/dbraw/zinc/07/59/93/563075993.db2.gz LBFLLUZYNSZHHG-UHFFFAOYSA-N 1 1 443.349 3.665 1 0 IHAFMO COc1ccc2c(c1)CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029341948 563078531 /nfs/dbraw/zinc/07/85/31/563078531.db2.gz SMGPPOYWLBSXLR-JXFKEZNVSA-N 1 1 447.560 3.575 1 0 IHAFMO CCOc1cc2[nH+]cc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC(O)CC1 ZINC000040412548 563101900 /nfs/dbraw/zinc/10/19/00/563101900.db2.gz HGMSNMCROLQLSN-UHFFFAOYSA-N 1 1 442.466 3.715 1 0 IHAFMO O=C(C[NH+]1CCCCC1)Nc1ccc(Nc2nccc(NC[C@H](O)c3ccccc3)n2)cc1 ZINC000045322839 563130588 /nfs/dbraw/zinc/13/05/88/563130588.db2.gz MIKPGJHYRRBNLX-QFIPXVFZSA-N 1 1 446.555 3.790 1 0 IHAFMO CCCc1nc(-c2ccc(F)cc2)oc1CO[C@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045387617 563133929 /nfs/dbraw/zinc/13/39/29/563133929.db2.gz KTDHDMSKQGZSFD-GOSISDBHSA-N 1 1 439.535 3.951 1 0 IHAFMO CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2cc[nH]n2)CC3)cc1 ZINC000048999215 563135073 /nfs/dbraw/zinc/13/50/73/563135073.db2.gz GHHKXCCOHHVPRP-UHFFFAOYSA-N 1 1 440.569 3.599 1 0 IHAFMO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2C[C@H]3CC[C@@H](C2)[N@@H+]3C2CCC2)cc1 ZINC000062225002 563152202 /nfs/dbraw/zinc/15/22/02/563152202.db2.gz KYRLBWPPCQXLFP-VXNXHJTFSA-N 1 1 432.547 3.651 1 0 IHAFMO CCCCn1nnnc1[C@H](c1ccc(OC)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072136447 563164172 /nfs/dbraw/zinc/16/41/72/563164172.db2.gz VMHFXUKRSQMCQW-HGJFNOKFSA-N 1 1 446.599 3.902 3 0 IHAFMO C[N@H+]1CC[C@]23Cc4nc5c(cccc5C(F)(F)F)cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095559288 563182005 /nfs/dbraw/zinc/18/20/05/563182005.db2.gz KAADRTIEZHUKOL-GMKZXUHWSA-N 1 1 440.465 3.987 1 0 IHAFMO O=S(=O)(N[C@H]1CC[N@H+](CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579554 563186934 /nfs/dbraw/zinc/18/69/34/563186934.db2.gz GXJGVXJVSZWVLE-IBGZPJMESA-N 1 1 428.579 3.847 1 0 IHAFMO O=S(=O)(N[C@H]1CC[N@@H+](CCOc2ccccc2-c2ccccc2)C1)c1cccs1 ZINC000095579554 563186937 /nfs/dbraw/zinc/18/69/37/563186937.db2.gz GXJGVXJVSZWVLE-IBGZPJMESA-N 1 1 428.579 3.847 1 0 IHAFMO O=C(CC12CC3CC(CC(C3)C1)C2)NCCCC(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000095584879 563188636 /nfs/dbraw/zinc/18/86/36/563188636.db2.gz OPJYZVLTIUSITO-UHFFFAOYSA-N 1 1 437.628 3.834 1 0 IHAFMO CC[N@H+]1CCC(c2ccccc2)=C(C(=O)OCCc2cc(OC)c(OC)c(OC)c2)C1 ZINC000095596336 563191559 /nfs/dbraw/zinc/19/15/59/563191559.db2.gz VDZGMWCUWYYHKA-UHFFFAOYSA-N 1 1 425.525 3.978 1 0 IHAFMO C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085648657 291373058 /nfs/dbraw/zinc/37/30/58/291373058.db2.gz IUKLSMSEHKDIIP-NPFKDHJPSA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO C[N@@H+](CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1 ZINC000001535271 562922483 /nfs/dbraw/zinc/92/24/83/562922483.db2.gz XRBNRPQFWXMTTE-UHFFFAOYSA-N 1 1 440.396 3.746 1 0 IHAFMO C[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@]3(C)O5 ZINC000003817803 562938736 /nfs/dbraw/zinc/93/87/36/562938736.db2.gz YLXOHYYZBORDAJ-NVSKSXHLSA-N 1 1 433.548 3.792 1 0 IHAFMO CNC(=O)NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3C[NH+]4CCC3CC4)sc21 ZINC000003928201 562939373 /nfs/dbraw/zinc/93/93/73/562939373.db2.gz PTGBVENXNHSJDH-NRFANRHFSA-N 1 1 448.592 3.821 1 0 IHAFMO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(=O)N(C)C)c2O)c1F ZINC000013474030 562988588 /nfs/dbraw/zinc/98/85/88/562988588.db2.gz JOXQHPUSMIGZTP-UHFFFAOYSA-N 1 1 442.422 3.944 1 0 IHAFMO COc1ccc(OC)c(C[N@H+]2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 ZINC000013596185 562996677 /nfs/dbraw/zinc/99/66/77/562996677.db2.gz DIOUQXXJBBBMQJ-FQEVSTJZSA-N 1 1 425.573 3.792 3 0 IHAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(O)c2C1 ZINC000013737091 563002412 /nfs/dbraw/zinc/00/24/12/563002412.db2.gz SWQROGXQGSMWNA-IBGZPJMESA-N 1 1 428.573 3.897 1 0 IHAFMO [NH3+]CCc1ncc(CN2CCN(C(=O)c3cccc4ccccc43)Cc3ccccc32)[nH]1 ZINC000013803041 563008079 /nfs/dbraw/zinc/00/80/79/563008079.db2.gz KLRJPCZZJFJRCO-UHFFFAOYSA-N 1 1 425.536 3.727 1 0 IHAFMO CN1CC[NH+](CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn32)CC1 ZINC000020490384 563024972 /nfs/dbraw/zinc/02/49/72/563024972.db2.gz FHKLHGOENLBPJA-UHFFFAOYSA-N 1 1 433.581 3.583 1 0 IHAFMO CC(=O)O[C@@H]1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](C[C@@H]1c1ccccc1)[C@@]42CC[N@H+]3C1CC1 ZINC000026838439 563037449 /nfs/dbraw/zinc/03/74/49/563037449.db2.gz HHTYJKRXTYOCDG-JNWAKMHNSA-N 1 1 431.532 3.919 1 0 IHAFMO Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@@H+](C)C4)C3)s2)cc1 ZINC000028461252 563055071 /nfs/dbraw/zinc/05/50/71/563055071.db2.gz WNRXBLJWAZTUIA-UXHICEINSA-N 1 1 440.613 3.626 1 0 IHAFMO Cc1cc(C(=O)N[C@H]2CCN(Cc3ccc(OCCC[NH+](C)C)cc3)C2)ccc1Cl ZINC000028474996 563055746 /nfs/dbraw/zinc/05/57/46/563055746.db2.gz DNIACSKOVXUBCP-NRFANRHFSA-N 1 1 429.992 3.983 1 0 IHAFMO CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1C[C@@H](C)CF)[C@H]2O5 ZINC000029243221 563077114 /nfs/dbraw/zinc/07/71/14/563077114.db2.gz UAJHQGGBORDTST-TVLPHGAVSA-N 1 1 445.575 3.583 1 0 IHAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(cccc5F)c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000029409287 563079745 /nfs/dbraw/zinc/07/97/45/563079745.db2.gz GKAYFPSXBGBKFN-UAZYKBCHSA-N 1 1 432.495 3.712 1 0 IHAFMO Cc1ccc2c(c1)[nH]c1c2C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000029414251 563079980 /nfs/dbraw/zinc/07/99/80/563079980.db2.gz LIUQCOGSXSGPEV-NVSKSXHLSA-N 1 1 428.532 3.881 1 0 IHAFMO O=C1CNC(=O)N1CCCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000029559413 563082276 /nfs/dbraw/zinc/08/22/76/563082276.db2.gz UUYRCQYBLRBKJC-KNQAVFIVSA-N 1 1 440.494 3.606 1 0 IHAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2ccc(Cl)cc2o1 ZINC000036126722 563091177 /nfs/dbraw/zinc/09/11/77/563091177.db2.gz HJXJZSZXJNHUQH-UHFFFAOYSA-N 1 1 440.883 3.570 1 0 IHAFMO CN(c1cccc2nc(CN3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CC[N@@H+](C)C1 ZINC000036479478 563095558 /nfs/dbraw/zinc/09/55/58/563095558.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 1 1 430.600 3.769 1 0 IHAFMO C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@H+]1C ZINC000040847004 563107579 /nfs/dbraw/zinc/10/75/79/563107579.db2.gz FCYPHPNRZQRBEL-DPBQVHGISA-N 1 1 449.705 3.986 1 0 IHAFMO CCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040935795 563112772 /nfs/dbraw/zinc/11/27/72/563112772.db2.gz BBUGAAUSTUTTDJ-UHFFFAOYSA-N 1 1 437.519 3.675 1 0 IHAFMO CCOc1ncccc1C[N@H+]1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045230318 563126061 /nfs/dbraw/zinc/12/60/61/563126061.db2.gz SUXGUNQQXSCSBT-NRFANRHFSA-N 1 1 447.539 3.666 1 0 IHAFMO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([N@@H+]5CCOC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000067875079 563161061 /nfs/dbraw/zinc/16/10/61/563161061.db2.gz HQEJMKVZYCQIIH-JJLPOIBOSA-N 1 1 445.644 3.864 1 0 IHAFMO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([N@H+]5CCOC(C)(C)C5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000067875079 563161063 /nfs/dbraw/zinc/16/10/63/563161063.db2.gz HQEJMKVZYCQIIH-JJLPOIBOSA-N 1 1 445.644 3.864 1 0 IHAFMO O=C(c1ccn[nH]1)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185662 563168057 /nfs/dbraw/zinc/16/80/57/563168057.db2.gz TVYWQYOOHZAWEM-HXUWFJFHSA-N 1 1 429.446 3.807 1 0 IHAFMO O=C1[C@@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2[nH+]cnc3[nH]ccc32)C1 ZINC000084713920 563177883 /nfs/dbraw/zinc/17/78/83/563177883.db2.gz OVBRVYHGBQUXHR-MJGOQNOKSA-N 1 1 442.926 3.822 1 0 IHAFMO Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(nnc2C(C)(C)[NH+](C)C)c1F ZINC000084741662 563179181 /nfs/dbraw/zinc/17/91/81/563179181.db2.gz PTXRXMIWYZJYGZ-UHFFFAOYSA-N 1 1 431.462 3.811 1 0 IHAFMO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@H+]3CN1CCN(Cc2ccccc2)CC1 ZINC000095583297 563188174 /nfs/dbraw/zinc/18/81/74/563188174.db2.gz PPZSMQGNJNLWDG-VYKTZEHYSA-N 1 1 444.623 3.992 1 0 IHAFMO CN(c1ncccc1CNc1cc[nH+]c2[nH]c(-c3ccc(F)cc3)cc21)S(C)(=O)=O ZINC000095597573 563191884 /nfs/dbraw/zinc/19/18/84/563191884.db2.gz SDORXEMEWLGYRX-UHFFFAOYSA-N 1 1 425.489 3.772 1 0 IHAFMO C[C@@H]1CCC[N@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 ZINC000096929224 563198463 /nfs/dbraw/zinc/19/84/63/563198463.db2.gz JQCBSJURRVBDRO-QFQXNSOFSA-N 1 1 448.611 3.834 1 0 IHAFMO Cc1ccccc1-c1nn(-c2ccc(F)cc2F)cc1C[NH2+]CCCN1CCN(C)CC1 ZINC000096938985 563199917 /nfs/dbraw/zinc/19/99/17/563199917.db2.gz URDSNEREAIMUJJ-UHFFFAOYSA-N 1 1 439.554 3.853 1 0 IHAFMO COc1cc(Br)cc(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccccc2)c1OC ZINC000013820621 563009987 /nfs/dbraw/zinc/00/99/87/563009987.db2.gz VQFIJOMUUDIPOY-QGZVFWFLSA-N 1 1 433.346 3.861 1 0 IHAFMO CCCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](C)CC[C@]513 ZINC000026160701 563029231 /nfs/dbraw/zinc/02/92/31/563029231.db2.gz LZTLVWCCEHZVHM-IFABYKJXSA-N 1 1 425.569 3.554 1 0 IHAFMO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027842256 563047186 /nfs/dbraw/zinc/04/71/86/563047186.db2.gz STZRRWTYBOLMHZ-LHIMOPHOSA-N 1 1 430.548 3.948 1 0 IHAFMO Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)cc3C2=O)cc1 ZINC000028884641 563068067 /nfs/dbraw/zinc/06/80/67/563068067.db2.gz CVSDMGSLOOUFLF-LJQANCHMSA-N 1 1 433.552 3.786 1 0 IHAFMO CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)O[C@H]1CCC[N@@H+](C)C1 ZINC000034207846 563085840 /nfs/dbraw/zinc/08/58/40/563085840.db2.gz WKEZGEHTYROLRA-INIZCTEOSA-N 1 1 438.553 3.935 1 0 IHAFMO COc1ncc(-c2cncc(-c3cnc(Nc4cc(N5CCOCC5)cc[nH+]4)s3)c2)cn1 ZINC000034838227 563088157 /nfs/dbraw/zinc/08/81/57/563088157.db2.gz DUYDPPVRCRDTFV-UHFFFAOYSA-N 1 1 447.524 3.646 1 0 IHAFMO O=C(CN1CCC([NH2+]Cc2c[nH]c(-c3ccc(Cl)cc3)n2)CC1)N1CCc2ccccc21 ZINC000045195575 563124506 /nfs/dbraw/zinc/12/45/06/563124506.db2.gz NJJZUIYQYQFMOG-UHFFFAOYSA-N 1 1 449.986 3.873 1 0 IHAFMO C=CC(=O)Nc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Cc1cccc(C)c1 ZINC000045495812 563134432 /nfs/dbraw/zinc/13/44/32/563134432.db2.gz SJLWTBDKYQGYLP-UHFFFAOYSA-N 1 1 446.551 3.755 1 0 IHAFMO Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2cc[nH]n2)CC3)cc1Cl ZINC000049019862 563135606 /nfs/dbraw/zinc/13/56/06/563135606.db2.gz CZZLANJHXIERAX-UHFFFAOYSA-N 1 1 430.961 3.773 1 0 IHAFMO CN(Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCC[N@H+]1C)[C@H]1CCCc2cccnc21 ZINC000049071609 563137911 /nfs/dbraw/zinc/13/79/11/563137911.db2.gz IRBOGXGBKXNRNU-LOSJGSFVSA-N 1 1 443.595 3.850 1 0 IHAFMO OCC[NH+]1CCN(C2=Nc3ccccc3CC=C2c2ccc(Br)cc2)CC1 ZINC000053098909 563141045 /nfs/dbraw/zinc/14/10/45/563141045.db2.gz MVTICSCMTOSVBE-UHFFFAOYSA-N 1 1 426.358 3.729 1 0 IHAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CC[C@@]3(CCc4cc(F)ccc43)C2)n1C ZINC000064746304 563156778 /nfs/dbraw/zinc/15/67/78/563156778.db2.gz JLHIRWIMDKSLJU-QFIPXVFZSA-N 1 1 427.549 3.990 1 0 IHAFMO CN1CC[NH+](CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000066259274 563160493 /nfs/dbraw/zinc/16/04/93/563160493.db2.gz YGTSSIFMDDURBD-UHFFFAOYSA-N 1 1 426.605 3.793 1 0 IHAFMO CSCC[C@H](c1nnnn1C1CCCC1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000072141161 563164641 /nfs/dbraw/zinc/16/46/41/563164641.db2.gz DKWJPVPFRVFRLS-HWWNHIDJSA-N 1 1 426.634 3.913 3 0 IHAFMO CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@H+]3C)cc1I ZINC000073198611 563170089 /nfs/dbraw/zinc/17/00/89/563170089.db2.gz HBHKUPUWRATWLQ-IDCNUPLLSA-N 1 1 427.326 3.983 1 0 IHAFMO O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@@]2(CCN(C[C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000073219335 563170398 /nfs/dbraw/zinc/17/03/98/563170398.db2.gz VCFBUZYRXPVGQV-QYBDOPJKSA-N 1 1 432.543 3.911 1 0 IHAFMO CS(=O)(=O)Nc1ccc2c(C(=O)C[NH+]3CCC(Cc4ccccc4)CC3)c[nH]c2c1 ZINC000095576442 563185968 /nfs/dbraw/zinc/18/59/68/563185968.db2.gz ILDQLSNTKXJRTC-UHFFFAOYSA-N 1 1 425.554 3.677 1 0 IHAFMO CCCn1c2nc(N3CCN(C)CC3)ccc2nc1-c1ccc(OCCC[NH+](C)C)cc1 ZINC000095583098 563188189 /nfs/dbraw/zinc/18/81/89/563188189.db2.gz KAYWGAARONMMLJ-UHFFFAOYSA-N 1 1 436.604 3.591 1 0 IHAFMO O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3C[N@@H+]4C[C@H]3CCc4[nH]c5ccc(F)cc5c4C3)c2o1 ZINC000095626336 563194283 /nfs/dbraw/zinc/19/42/83/563194283.db2.gz JDKQOFWWKCLDDD-USXIJHARSA-N 1 1 432.499 3.810 1 0 IHAFMO O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[N@@H+]1CCC[C@@H]21 ZINC000096941625 563200334 /nfs/dbraw/zinc/20/03/34/563200334.db2.gz RPHITXHBKSAKLP-MUGJNUQGSA-N 1 1 425.326 3.770 1 0 IHAFMO C[C@H]1CC[C@H]2[N@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](C[C@H](O)[C@H]6C[C@@H](O)CC[C@@]56C)[C@@H]4CC[C@@H]3[C@]2(C)O)C1 ZINC000085541780 291373224 /nfs/dbraw/zinc/37/32/24/291373224.db2.gz IUKLSMSEHKDIIP-UQTVIMAPSA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO CCC[N@@H+](CCCON1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737086 563002407 /nfs/dbraw/zinc/00/24/07/563002407.db2.gz AHHHNGSCPKOKHX-LJQANCHMSA-N 1 1 444.572 3.742 1 0 IHAFMO COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccccc2)c1OC ZINC000013820615 563009982 /nfs/dbraw/zinc/00/99/82/563009982.db2.gz NCLVLZIXBDQXSP-OAHLLOKOSA-N 1 1 449.345 3.566 1 0 IHAFMO COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccccc2)c1OC ZINC000013820615 563009983 /nfs/dbraw/zinc/00/99/83/563009983.db2.gz NCLVLZIXBDQXSP-OAHLLOKOSA-N 1 1 449.345 3.566 1 0 IHAFMO COc1ccc2c(c1)OC[C@@H]1C2=NO[C@H]1CN1CC[NH+](C/C(C)=C/c2ccccc2)CC1 ZINC000022933286 563026322 /nfs/dbraw/zinc/02/63/22/563026322.db2.gz UHVQVIBBKZFOBO-XDFBZRTDSA-N 1 1 433.552 3.528 1 0 IHAFMO C[NH+]1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 ZINC000022933858 563026409 /nfs/dbraw/zinc/02/64/09/563026409.db2.gz MRWZXJLKVRBEII-UHFFFAOYSA-N 1 1 437.979 3.985 1 0 IHAFMO Cc1noc2c1ccc1c2CC[N@@H+](CCCSc2nnc(-c3cnc(C)cn3)n2C)CC1 ZINC000029127482 563074906 /nfs/dbraw/zinc/07/49/06/563074906.db2.gz CXSFVUWINAYILW-UHFFFAOYSA-N 1 1 449.584 3.613 1 0 IHAFMO Cc1ccc2c(cccc2N2CC[N@@H+](CCc3cccc4c3OCC(=O)N4C)[C@@H](C)C2)n1 ZINC000040897216 563110551 /nfs/dbraw/zinc/11/05/51/563110551.db2.gz WNZKLSJSPOZSAM-IBGZPJMESA-N 1 1 430.552 3.652 1 0 IHAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc(F)c(F)c1 ZINC000040950555 563113868 /nfs/dbraw/zinc/11/38/68/563113868.db2.gz GMZVJMYMLXBFRA-ZDUSSCGKSA-N 1 1 448.901 3.717 1 0 IHAFMO N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000040972866 563114969 /nfs/dbraw/zinc/11/49/69/563114969.db2.gz IAWFZVSZFNIINF-NRFANRHFSA-N 1 1 427.552 3.693 1 0 IHAFMO Cc1cccc(Nc2nc(-c3ccncc3)c(C(=O)NCCC[NH+]3CCOCC3)s2)c1 ZINC000045317394 563129999 /nfs/dbraw/zinc/12/99/99/563129999.db2.gz HNNJZSNUTWLEDE-UHFFFAOYSA-N 1 1 437.569 3.709 1 0 IHAFMO Cc1cccc(OCCCC[N@H+](C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 ZINC000048998907 563135069 /nfs/dbraw/zinc/13/50/69/563135069.db2.gz XIUAJWINJVZXDA-QHCPKHFHSA-N 1 1 430.499 3.544 1 0 IHAFMO c1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@H+]4CCC[C@@H]4C3)n12 ZINC000049066858 563137261 /nfs/dbraw/zinc/13/72/61/563137261.db2.gz JQRMXKBXTJQYNI-AIUHUKMKSA-N 1 1 442.611 3.913 1 0 IHAFMO CN(C)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccnc2ccccc12 ZINC000052596217 563140837 /nfs/dbraw/zinc/14/08/37/563140837.db2.gz OQGBSPTZJXEDOO-VGSWGCGISA-N 1 1 431.565 3.935 1 0 IHAFMO CC(C)Oc1cccc(C[N@H+]2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000068153158 563161145 /nfs/dbraw/zinc/16/11/45/563161145.db2.gz CYNJHNQWUQFBEA-FDDCHVKYSA-N 1 1 447.576 3.691 1 0 IHAFMO COCC[N@H+]1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4O)n3)cc2CC1 ZINC000072175172 563165262 /nfs/dbraw/zinc/16/52/62/563165262.db2.gz AEFBWCFXLVSLRP-NHCUHLMSSA-N 1 1 445.995 3.636 1 0 IHAFMO CC[N@H+]1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000082153465 563173467 /nfs/dbraw/zinc/17/34/67/563173467.db2.gz WTAUAQFVQAAVID-RTWAWAEBSA-N 1 1 434.536 3.698 1 0 IHAFMO C[N@H+]1CC[C@]23Cc4nc5ccc(C(F)(F)F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095561603 563182493 /nfs/dbraw/zinc/18/24/93/563182493.db2.gz MZTUFRFSCKUHIP-WXFUMESZSA-N 1 1 440.465 3.987 1 0 IHAFMO C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CC[N@H+]1Cc1ccc2[nH]ccc2c1 ZINC000095579686 563187047 /nfs/dbraw/zinc/18/70/47/563187047.db2.gz DIZVQZJZOKIMBX-GAJHUEQPSA-N 1 1 442.560 3.727 1 0 IHAFMO O[C@H](COc1ccc(C(F)(F)F)cc1)C[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000095592099 563190474 /nfs/dbraw/zinc/19/04/74/563190474.db2.gz VKVZFLVANUHINZ-IBGZPJMESA-N 1 1 428.882 3.916 1 0 IHAFMO Cc1cc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000096929268 563198606 /nfs/dbraw/zinc/19/86/06/563198606.db2.gz JPRNSFJGDQASLM-RXVVDRJESA-N 1 1 441.597 3.714 1 0 IHAFMO Cc1ccc(C(=O)N2c3ccccc3[C@@H]([N@@H+](CCO)Cc3ccccc3)[C@@H](O)[C@H]2C)cc1 ZINC000096941842 563200423 /nfs/dbraw/zinc/20/04/23/563200423.db2.gz UYTHVQOIQGWHAL-VANUSSGQSA-N 1 1 430.548 3.940 1 0 IHAFMO C[C@@H]1[C@@H]2CC[C@@H]3[C@H](C[C@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O)CC[C@]43C)[C@@H]2C[N@H+]2C[C@](C)(O)CC[C@H]12 ZINC000070454380 291372842 /nfs/dbraw/zinc/37/28/42/291372842.db2.gz XQSVIMODVULFBY-WYLBOBINSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO COc1cccc2c1C[C@]1(CCC[N@H+]1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000001537713 562922589 /nfs/dbraw/zinc/92/25/89/562922589.db2.gz XVCOCVUIJOUBOY-AREMUKBSSA-N 1 1 440.584 3.954 1 0 IHAFMO CC[NH+](CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)C[C@H]2C)CC1 ZINC000005807584 562944677 /nfs/dbraw/zinc/94/46/77/562944677.db2.gz DYRURHSQYPSIJP-HXUWFJFHSA-N 1 1 428.621 3.974 1 0 IHAFMO O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CC[N@@H+](Cc2ccccc2)CCC1=O ZINC000008680074 562961429 /nfs/dbraw/zinc/96/14/29/562961429.db2.gz MULQLVQQSDVAGA-UHFFFAOYSA-N 1 1 435.446 3.988 3 0 IHAFMO O=C(Cc1ccccc1)NC1CC[NH+](Cc2cccc(I)c2)CC1 ZINC000013470614 562987790 /nfs/dbraw/zinc/98/77/90/562987790.db2.gz GLVANOCJUJOCDD-UHFFFAOYSA-N 1 1 434.321 3.615 1 0 IHAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(C(=O)N3CCCCC3=O)c2)CC1 ZINC000013779666 563006239 /nfs/dbraw/zinc/00/62/39/563006239.db2.gz NBXLYJYHAMUDKN-UHFFFAOYSA-N 1 1 435.568 3.949 1 0 IHAFMO COc1cccc2c1[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000013807854 563008764 /nfs/dbraw/zinc/00/87/64/563008764.db2.gz AUTDQXWEIXAWCN-FUHWJXTLSA-N 1 1 447.560 3.575 1 0 IHAFMO COc1cccc2c(C(=O)N[C@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cn(CC[NH+]3CCOCC3)c21 ZINC000013817365 563009585 /nfs/dbraw/zinc/00/95/85/563009585.db2.gz VQGDMQICNRCQEH-VAQLEPBLSA-N 1 1 439.600 3.927 1 0 IHAFMO Cn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000013821974 563010169 /nfs/dbraw/zinc/01/01/69/563010169.db2.gz CRTCCMARDBQOKA-NVSKSXHLSA-N 1 1 428.532 3.583 1 0 IHAFMO Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CC[N@H+](Cc1ccnc3ccccc13)CC2 ZINC000020514405 563025027 /nfs/dbraw/zinc/02/50/27/563025027.db2.gz GGGBVGZLBBPXMD-LJQANCHMSA-N 1 1 440.551 3.684 1 0 IHAFMO CN1CC[NH+](CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1 ZINC000022941822 563026923 /nfs/dbraw/zinc/02/69/23/563026923.db2.gz GFIUKKVYDDTJLV-UHFFFAOYSA-N 1 1 446.386 3.630 1 0 IHAFMO Cc1c2c(ccc1Cl)[nH]c(=O)n2C1CC[NH+](C[C@H]2COc3ccc(F)cc3O2)CC1 ZINC000027882711 563047888 /nfs/dbraw/zinc/04/78/88/563047888.db2.gz RJUBPQGPOJMMPK-INIZCTEOSA-N 1 1 431.895 3.907 1 0 IHAFMO O=c1[nH]c2cc(C(F)(F)F)ccc2n1C1CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000027894949 563048169 /nfs/dbraw/zinc/04/81/69/563048169.db2.gz HADWDLMSRFQHIA-INIZCTEOSA-N 1 1 433.430 3.825 1 0 IHAFMO CN(C)C(=O)c1cc(OCCC[NH+]2CCOCC2)ccc1OCc1ccccc1Cl ZINC000028703644 563061836 /nfs/dbraw/zinc/06/18/36/563061836.db2.gz BXTBBNDRCZWMOV-UHFFFAOYSA-N 1 1 432.948 3.722 1 0 IHAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029346029 563078654 /nfs/dbraw/zinc/07/86/54/563078654.db2.gz ZDDVINUQFJEMFL-KXBFYZLASA-N 1 1 447.560 3.575 1 0 IHAFMO C[N@@H+](Cc1cccc(C(F)(F)F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034636444 563086694 /nfs/dbraw/zinc/08/66/94/563086694.db2.gz ISHJYWJLUSCDNG-LJQANCHMSA-N 1 1 426.389 3.595 1 0 IHAFMO CCOc1cc2ncc(C(N)=O)c(Nc3cc(F)ccc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040919186 563112117 /nfs/dbraw/zinc/11/21/17/563112117.db2.gz WIBPDVDQLLFWJP-UHFFFAOYSA-N 1 1 441.482 3.506 1 0 IHAFMO CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCC[N@H+]1[C@]21c2ccccc2NC1=O ZINC000043019795 563117083 /nfs/dbraw/zinc/11/70/83/563117083.db2.gz YRFNYDDDNIASQE-INWJIATQSA-N 1 1 435.955 3.640 1 0 IHAFMO O=C(N[C@@H](CC[N@@H+]1C[C@H]2CN(C(=O)C3CCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058538205 563144156 /nfs/dbraw/zinc/14/41/56/563144156.db2.gz UFBHFCLTQFBUTO-ZDXQCDESSA-N 1 1 441.591 3.754 1 0 IHAFMO c1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)ccc2[nH]1 ZINC000058655457 563145974 /nfs/dbraw/zinc/14/59/74/563145974.db2.gz RASKZKNLDKDROK-VWLOTQADSA-N 1 1 441.583 3.852 1 0 IHAFMO CN1CC[NH+](CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000066058799 563156864 /nfs/dbraw/zinc/15/68/64/563156864.db2.gz RDJXLMVDPTVJNE-UHFFFAOYSA-N 1 1 426.605 3.793 1 0 IHAFMO O=C(Nc1ccccc1OCCCC[NH+]1CCNCC1)NC12CC3CC(CC(C3)C1)C2 ZINC000066259462 563160513 /nfs/dbraw/zinc/16/05/13/563160513.db2.gz OKOMMTKYOOAWDL-UHFFFAOYSA-N 1 1 426.605 3.841 1 0 IHAFMO CCOc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 ZINC000072181192 563167160 /nfs/dbraw/zinc/16/71/60/563167160.db2.gz SGRLHBWTCNLAPB-NRFANRHFSA-N 1 1 441.547 3.958 1 0 IHAFMO Cc1ccc(N2CCN(C(=S)SCc3ccc4[nH+]c(N)nc(N)c4c3)CC2)c(C)c1 ZINC000096928677 563198404 /nfs/dbraw/zinc/19/84/04/563198404.db2.gz UJOYYBZWUTTZSM-UHFFFAOYSA-N 1 1 438.626 3.751 1 0 IHAFMO Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1N(C)C ZINC000000581901 562918212 /nfs/dbraw/zinc/91/82/12/562918212.db2.gz PJUIHPOKHRKRJO-UHFFFAOYSA-N 1 1 436.934 3.983 1 0 IHAFMO Cc1oc(-c2cccc(NC(=O)[C@H]3CCC[N@H+](C)C3)c2)nc1CNC(=O)c1cccc(C)n1 ZINC000011974961 562980020 /nfs/dbraw/zinc/98/00/20/562980020.db2.gz XYHWPQQSRKASIX-IBGZPJMESA-N 1 1 447.539 3.564 1 0 IHAFMO COc1ccc(C[N@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1C ZINC000012242048 562980992 /nfs/dbraw/zinc/98/09/92/562980992.db2.gz IKZXJAVSAHGRFN-NQIIRXRSSA-N 1 1 436.581 3.894 1 0 IHAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(F)cc3)C1)CC2 ZINC000013558933 562993696 /nfs/dbraw/zinc/99/36/96/562993696.db2.gz LWPSPSIHFAFIMX-FQEVSTJZSA-N 1 1 442.531 3.775 1 0 IHAFMO COc1ccc(OC)c(C[N@H+]2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 ZINC000013596188 562996672 /nfs/dbraw/zinc/99/66/72/562996672.db2.gz DIOUQXXJBBBMQJ-HXUWFJFHSA-N 1 1 425.573 3.792 3 0 IHAFMO O=C([O-])C[N@@H+]1C[C@H](C[NH+]2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000013819427 563009831 /nfs/dbraw/zinc/00/98/31/563009831.db2.gz CTJKYRODXZKJFT-LOSJGSFVSA-N 1 1 436.596 3.636 1 0 IHAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000026675145 563035420 /nfs/dbraw/zinc/03/54/20/563035420.db2.gz WGXUQUPBNGMMPM-IFKAHUTRSA-N 1 1 432.495 3.712 1 0 IHAFMO CCOC(=O)CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000029320710 563077809 /nfs/dbraw/zinc/07/78/09/563077809.db2.gz FODTVNSRDGZPEK-UHFFFAOYSA-N 1 1 432.511 3.642 1 0 IHAFMO CCOC(=O)CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000029320710 563077810 /nfs/dbraw/zinc/07/78/10/563077810.db2.gz FODTVNSRDGZPEK-UHFFFAOYSA-N 1 1 432.511 3.642 1 0 IHAFMO COc1ccc2c(c1)CC[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000034800972 563087334 /nfs/dbraw/zinc/08/73/34/563087334.db2.gz SMGPPOYWLBSXLR-OXQOHEQNSA-N 1 1 447.560 3.575 1 0 IHAFMO O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1cccc(OCCC[NH+]2CCOCC2)c1 ZINC000043067973 563117921 /nfs/dbraw/zinc/11/79/21/563117921.db2.gz ANODLIRPAIZPAR-UHFFFAOYSA-N 1 1 438.446 3.868 1 0 IHAFMO CC(C)(CNC(=O)[C@H]1CCC[NH2+]1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 ZINC000045189669 563123325 /nfs/dbraw/zinc/12/33/25/563123325.db2.gz FZXMSPXXWRMABQ-QGZVFWFLSA-N 1 1 439.947 3.644 1 0 IHAFMO CCOc1ncccc1C[N@H+]1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045230321 563126080 /nfs/dbraw/zinc/12/60/80/563126080.db2.gz SUXGUNQQXSCSBT-OAQYLSRUSA-N 1 1 447.539 3.666 1 0 IHAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)n[nH]1 ZINC000058563852 563144531 /nfs/dbraw/zinc/14/45/31/563144531.db2.gz QOSFZNMAGBGKDS-KDOFPFPSSA-N 1 1 443.931 3.900 1 0 IHAFMO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 ZINC000058563852 563144532 /nfs/dbraw/zinc/14/45/32/563144532.db2.gz QOSFZNMAGBGKDS-KDOFPFPSSA-N 1 1 443.931 3.900 1 0 IHAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)[nH]n1 ZINC000058563852 563144534 /nfs/dbraw/zinc/14/45/34/563144534.db2.gz QOSFZNMAGBGKDS-KDOFPFPSSA-N 1 1 443.931 3.900 1 0 IHAFMO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(F)c4Cl)CC3)nc2N1 ZINC000071329756 563162352 /nfs/dbraw/zinc/16/23/52/563162352.db2.gz NAMQSYKUAOZTKL-UHFFFAOYSA-N 1 1 432.927 3.740 1 0 IHAFMO C[N@H+]1CC[C@@]23c4c5cccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccccc1Cl)CCC(=O)[C@@H]3O5 ZINC000095613059 563194258 /nfs/dbraw/zinc/19/42/58/563194258.db2.gz IMIGYXVXIBPZFP-MOXYHQKCSA-N 1 1 448.950 3.530 1 0 IHAFMO C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@H+]2C1 ZINC000085510808 291372736 /nfs/dbraw/zinc/37/27/36/291372736.db2.gz NQGYOUYEGZOZBN-GVLUNUJDSA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO COc1ccccc1N1CC[NH+]([C@H](c2cccs2)[C@@H](C)NC(=O)c2ccncc2)CC1 ZINC000023181765 563027147 /nfs/dbraw/zinc/02/71/47/563027147.db2.gz DQIPAQIQIVTNGC-JPYJTQIMSA-N 1 1 436.581 3.834 3 0 IHAFMO Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000029569883 563082942 /nfs/dbraw/zinc/08/29/42/563082942.db2.gz GCLMUAJOPNUVTR-NVSKSXHLSA-N 1 1 434.580 3.926 1 0 IHAFMO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000038253865 563097214 /nfs/dbraw/zinc/09/72/14/563097214.db2.gz VCJXLTGSEZMBGI-LJQANCHMSA-N 1 1 427.282 3.883 1 0 IHAFMO COc1cccc(-n2c3ccccc3n(CC[NH+]3CCN(c4ccccc4)CC3)c2=O)c1 ZINC000040406827 563101332 /nfs/dbraw/zinc/10/13/32/563101332.db2.gz FCEJPBSBKKOAIP-UHFFFAOYSA-N 1 1 428.536 3.623 1 0 IHAFMO CCCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](C)CC[C@]513 ZINC000040498318 563104135 /nfs/dbraw/zinc/10/41/35/563104135.db2.gz LZTLVWCCEHZVHM-CXBBVPDISA-N 1 1 425.569 3.554 1 0 IHAFMO COc1cccc(CCc2ccccc2OCCC[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000040860630 563107995 /nfs/dbraw/zinc/10/79/95/563107995.db2.gz CYDGNUMWYIAVLK-UHFFFAOYSA-N 1 1 432.568 3.862 1 0 in-vitro IHAFMO Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)c3ccc(Br)s3)CC2)nc1 ZINC000064548972 563155556 /nfs/dbraw/zinc/15/55/56/563155556.db2.gz FHXJZPJRURPPCR-UHFFFAOYSA-N 1 1 426.355 3.948 1 0 IHAFMO CN(Cc1ccccc1)C(=O)C[N@@H+]1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1 ZINC000064559962 563156201 /nfs/dbraw/zinc/15/62/01/563156201.db2.gz QFASDCSWFAYCSH-SANMLTNESA-N 1 1 430.548 3.816 1 0 IHAFMO CN(Cc1ccccc1)C(=O)C[N@H+]1CCc2cc(OCc3ccccc3)ccc2[C@@H](O)C1 ZINC000064559962 563156202 /nfs/dbraw/zinc/15/62/02/563156202.db2.gz QFASDCSWFAYCSH-SANMLTNESA-N 1 1 430.548 3.816 1 0 IHAFMO CN(Cc1ccccc1)C(=O)C[N@@H+]1CCc2cc(OCc3ccccc3)ccc2[C@H](O)C1 ZINC000064559959 563156251 /nfs/dbraw/zinc/15/62/51/563156251.db2.gz QFASDCSWFAYCSH-AREMUKBSSA-N 1 1 430.548 3.816 1 0 IHAFMO CN(Cc1ccccc1)C(=O)C[N@H+]1CCc2cc(OCc3ccccc3)ccc2[C@H](O)C1 ZINC000064559959 563156252 /nfs/dbraw/zinc/15/62/52/563156252.db2.gz QFASDCSWFAYCSH-AREMUKBSSA-N 1 1 430.548 3.816 1 0 IHAFMO O=C(NC/C=C/C[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1 ZINC000066114281 563159249 /nfs/dbraw/zinc/15/92/49/563159249.db2.gz LUONNTQEFAPZJL-ONEGZZNKSA-N 1 1 443.538 3.655 1 0 IHAFMO C[C@@H]1CC(=O)c2c(N3CC[NH+](C)CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066263531 563160919 /nfs/dbraw/zinc/16/09/19/563160919.db2.gz JYJNPJVGVPZHKA-GOSISDBHSA-N 1 1 449.576 3.762 1 0 IHAFMO CCOc1ccc(OC[C@H](O)C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 ZINC000072181191 563167171 /nfs/dbraw/zinc/16/71/71/563167171.db2.gz SGRLHBWTCNLAPB-OAQYLSRUSA-N 1 1 441.547 3.958 1 0 IHAFMO O=C(c1ccn[nH]1)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185663 563168066 /nfs/dbraw/zinc/16/80/66/563168066.db2.gz TVYWQYOOHZAWEM-FQEVSTJZSA-N 1 1 429.446 3.807 1 0 IHAFMO CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCC[N@H+]3CCC[C@H]3C)cc2)CC1 ZINC000084704266 563176705 /nfs/dbraw/zinc/17/67/05/563176705.db2.gz LDBRFLXYGOYTBE-OAQYLSRUSA-N 1 1 445.604 3.533 1 0 IHAFMO CCC[N@@H+](CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709234 563177120 /nfs/dbraw/zinc/17/71/20/563177120.db2.gz WNSSKMKKIKGQGS-HSZRJFAPSA-N 1 1 430.499 3.625 1 0 IHAFMO COc1cccc2c1C[C@@]1(CCC[N@H+]1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000001537714 562922550 /nfs/dbraw/zinc/92/25/50/562922550.db2.gz XVCOCVUIJOUBOY-SANMLTNESA-N 1 1 440.584 3.954 1 0 IHAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C ZINC000012078090 562980686 /nfs/dbraw/zinc/98/06/86/562980686.db2.gz HWRWKMDIWYPGQV-SFHVURJKSA-N 1 1 430.512 3.598 1 0 IHAFMO COC(=O)/C=C1/CC[N@@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449203 562987081 /nfs/dbraw/zinc/98/70/81/562987081.db2.gz XVAYHCVKNSKOJY-TXQCQQFXSA-N 1 1 425.356 3.722 1 0 IHAFMO Cn1c2ccnc(Cl)c2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559670 562993960 /nfs/dbraw/zinc/99/39/60/562993960.db2.gz GLTOTRUXBZKBKI-UHFFFAOYSA-N 1 1 442.901 3.813 1 0 IHAFMO CC(C)[NH+]1CCC(N2CCN(Cc3ccc4c(c3)Cc3ccccc3-4)C[C@@H]2CCO)CC1 ZINC000020451339 563024990 /nfs/dbraw/zinc/02/49/90/563024990.db2.gz LDEVHCPXQKLGFW-SANMLTNESA-N 1 1 433.640 3.999 1 0 IHAFMO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@H+]1CCC[C@H]1CN1CCCCC1 ZINC000022933690 563026449 /nfs/dbraw/zinc/02/64/49/563026449.db2.gz HAJPJLMUWGYXIF-NRFANRHFSA-N 1 1 449.603 3.594 1 0 IHAFMO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC[C@H]1C[NH+]1CCCCC1 ZINC000022933690 563026450 /nfs/dbraw/zinc/02/64/50/563026450.db2.gz HAJPJLMUWGYXIF-NRFANRHFSA-N 1 1 449.603 3.594 1 0 IHAFMO Fc1ccc([C@@H]2C[C@H]([NH+]3CCN(CCN4CCNC4=S)CC3)c3cc(F)ccc32)cc1 ZINC000026376459 563031046 /nfs/dbraw/zinc/03/10/46/563031046.db2.gz HLRUIZCWWSCWOZ-GMAHTHKFSA-N 1 1 442.579 3.761 1 0 IHAFMO O=C1CCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382600 563031456 /nfs/dbraw/zinc/03/14/56/563031456.db2.gz GUAKGWYDXPBRKT-VWNXMTODSA-N 1 1 425.523 3.782 1 0 IHAFMO O[C@@H](Cn1ccc2cccnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576610 563033737 /nfs/dbraw/zinc/03/37/37/563033737.db2.gz FVVGWGPKJPPLGH-RUZDIDTESA-N 1 1 426.564 3.804 1 0 IHAFMO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)C[N@@H+](C)CCCc1ccccc1 ZINC000028332640 563052509 /nfs/dbraw/zinc/05/25/09/563052509.db2.gz LADNAEWLSHXITL-SXDGJLEOSA-N 1 1 445.607 3.896 1 0 IHAFMO CNC(=O)[C@H]1CCC[N@@H+]1Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034800011 563087220 /nfs/dbraw/zinc/08/72/20/563087220.db2.gz QMGNNNRCEMYKNG-GOSISDBHSA-N 1 1 443.910 3.885 1 0 IHAFMO CNC(=O)[C@H]1CCC[N@H+]1Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034800011 563087222 /nfs/dbraw/zinc/08/72/22/563087222.db2.gz QMGNNNRCEMYKNG-GOSISDBHSA-N 1 1 443.910 3.885 1 0 IHAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@@H]21 ZINC000034800970 563087348 /nfs/dbraw/zinc/08/73/48/563087348.db2.gz BGHNZJFYSHXJFO-DNVCBOLYSA-N 1 1 431.492 3.519 1 0 IHAFMO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)[C@H]1C[C@@H]1c1ccccc1 ZINC000051212072 563140754 /nfs/dbraw/zinc/14/07/54/563140754.db2.gz ZNFHTAUUBDJHTE-UXHICEINSA-N 1 1 438.959 3.540 1 0 IHAFMO CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000058582187 563145055 /nfs/dbraw/zinc/14/50/55/563145055.db2.gz UOQMGXSTRBOUDI-RUZDIDTESA-N 1 1 446.599 3.770 1 0 IHAFMO CCc1[nH+]c2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)CCCc1ccccc1 ZINC000061904712 563148207 /nfs/dbraw/zinc/14/82/07/563148207.db2.gz ROYURWDEFZXRCS-UHFFFAOYSA-N 1 1 444.583 3.982 3 0 IHAFMO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCCC3)CC2)cc1 ZINC000062224981 563152210 /nfs/dbraw/zinc/15/22/10/563152210.db2.gz JPKXYHFSWDFHJS-DEOSSOPVSA-N 1 1 434.563 3.900 1 0 IHAFMO CC[N@@H+]1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064479731 563153657 /nfs/dbraw/zinc/15/36/57/563153657.db2.gz OPVZXICYAZHAPT-ZDUSSCGKSA-N 1 1 449.989 3.889 1 0 IHAFMO CC[N@H+]1CCC[C@H](n2cc(S(=O)(=O)c3c(Cl)nc4sccn43)c3cccnc32)C1 ZINC000064479731 563153658 /nfs/dbraw/zinc/15/36/58/563153658.db2.gz OPVZXICYAZHAPT-ZDUSSCGKSA-N 1 1 449.989 3.889 1 0 IHAFMO C[NH+](C)CCCNc1nc(NCc2ccc(F)cc2)nc(NCc2ccc(F)cc2)n1 ZINC000073200516 563170324 /nfs/dbraw/zinc/17/03/24/563170324.db2.gz ZOJBIQIDWSBSBO-UHFFFAOYSA-N 1 1 427.503 3.738 1 0 IHAFMO C[NH+]1CCN(C(=O)N2CC(O[C@H](c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1 ZINC000073293232 563171913 /nfs/dbraw/zinc/17/19/13/563171913.db2.gz XFOVJUTVLYZJKU-LJQANCHMSA-N 1 1 435.355 3.546 1 0 IHAFMO COc1cc(/C=C2\CC[C@@H]3[C@H]4CCC[N@H+]5CCC[C@@H](CN3C2=O)[C@@H]45)cc(OC)c1OC ZINC000084758171 563179539 /nfs/dbraw/zinc/17/95/39/563179539.db2.gz LYUQGHFSSWYONR-NXDOJXJTSA-N 1 1 426.557 3.591 1 0 IHAFMO CSCC[C@H](c1nnnn1Cc1ccccc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000095569122 563184018 /nfs/dbraw/zinc/18/40/18/563184018.db2.gz HOSPRIIRAQSJFT-PXRHPAFUSA-N 1 1 448.640 3.847 3 0 IHAFMO C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070454037 291373213 /nfs/dbraw/zinc/37/32/13/291373213.db2.gz IUKLSMSEHKDIIP-FWSIRKJPSA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000003808804 562938343 /nfs/dbraw/zinc/93/83/43/562938343.db2.gz HTYCDZLDBAZXNO-NVSKSXHLSA-N 1 1 426.516 3.640 1 0 IHAFMO CCC[N@@H+](CCCCNC(=O)c1ccccc1OC)[C@H]1COc2cccc(OC)c2C1 ZINC000013737113 563002426 /nfs/dbraw/zinc/00/24/26/563002426.db2.gz CZSCSNOFEQMOLJ-LJQANCHMSA-N 1 1 426.557 3.930 1 0 IHAFMO C=CC(=O)Nc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc(C)c1 ZINC000013806957 563008540 /nfs/dbraw/zinc/00/85/40/563008540.db2.gz INXWPZVQQRCXEC-UHFFFAOYSA-N 1 1 447.539 3.907 1 0 IHAFMO O=C1OCCN1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026293138 563030945 /nfs/dbraw/zinc/03/09/45/563030945.db2.gz QKJLOTFQPVMUTF-GMAHTHKFSA-N 1 1 427.495 3.611 1 0 IHAFMO O=C1NCCCN1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378828 563031265 /nfs/dbraw/zinc/03/12/65/563031265.db2.gz WQOODOVISYLWMK-ISKFKSNPSA-N 1 1 440.538 3.574 1 0 IHAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1cn(C)c3ccccc13)CC2 ZINC000028007937 563049574 /nfs/dbraw/zinc/04/95/74/563049574.db2.gz VGZVFHAGTWIPQM-UHFFFAOYSA-N 1 1 449.595 3.687 1 0 IHAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1cc(C)sc1C)CC2 ZINC000028088357 563050314 /nfs/dbraw/zinc/05/03/14/563050314.db2.gz YUBHINDQGMNEMW-UHFFFAOYSA-N 1 1 430.614 3.874 1 0 IHAFMO COc1ccc([C@@H](CNC(=O)Cc2ccccc2)[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000028523476 563056273 /nfs/dbraw/zinc/05/62/73/563056273.db2.gz DSEDFCDPZCTTHR-AREMUKBSSA-N 1 1 429.564 3.917 1 0 IHAFMO Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)cc3C2=O)c1 ZINC000028884615 563068073 /nfs/dbraw/zinc/06/80/73/563068073.db2.gz PECITESBLGQWFT-IBGZPJMESA-N 1 1 433.552 3.786 1 0 IHAFMO CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000029209383 563076509 /nfs/dbraw/zinc/07/65/09/563076509.db2.gz INLLPUJBUVGMGG-GOSISDBHSA-N 1 1 431.964 3.732 1 0 IHAFMO COc1ccc2c(c1)[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000029391109 563078988 /nfs/dbraw/zinc/07/89/88/563078988.db2.gz XXJYEXQZTBPUJV-UZLBHIALSA-N 1 1 447.560 3.575 1 0 IHAFMO CCCC[N@@H+](C)C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029417324 563080136 /nfs/dbraw/zinc/08/01/36/563080136.db2.gz CWVMCXHTAOYHOQ-LJQANCHMSA-N 1 1 435.572 3.898 1 0 IHAFMO C[NH+]1CCN(c2nnc3n2-c2ccc(Cl)cc2C(c2ccccc2Cl)=NC3)CC1 ZINC000039247030 563099092 /nfs/dbraw/zinc/09/90/92/563099092.db2.gz NBLHWCRFGHGCRJ-UHFFFAOYSA-N 1 1 427.339 3.677 1 0 IHAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3cc(F)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 ZINC000042889888 563115990 /nfs/dbraw/zinc/11/59/90/563115990.db2.gz JXQVDGTUPQYPNH-AWEZNQCLSA-N 1 1 430.911 3.578 1 0 IHAFMO CC[C@H]1C[N@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCSCC2)nc2ccc(OC)cc21 ZINC000045323724 563130800 /nfs/dbraw/zinc/13/08/00/563130800.db2.gz HNRHYRQXZSPTGO-FYSHCQJKSA-N 1 1 427.614 3.950 1 0 IHAFMO Cc1c(C)n(C2CCCC2)c2ncnc(OC3CC[NH+](CC(=O)NCC4CC4)CC3)c12 ZINC000045338870 563131776 /nfs/dbraw/zinc/13/17/76/563131776.db2.gz OABPSRWBJPVULF-UHFFFAOYSA-N 1 1 425.577 3.533 1 0 IHAFMO COc1ccc([C@H](CC[NH+]2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000061945328 563151158 /nfs/dbraw/zinc/15/11/58/563151158.db2.gz XSQSYZKONQBRRO-IBGZPJMESA-N 1 1 439.508 3.673 3 0 IHAFMO c1cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2[nH]1 ZINC000062225170 563152166 /nfs/dbraw/zinc/15/21/66/563152166.db2.gz LJJCOZVFFNQCNF-RUZDIDTESA-N 1 1 441.583 3.852 1 0 IHAFMO CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCC3)CC2)cc1 ZINC000062225088 563152215 /nfs/dbraw/zinc/15/22/15/563152215.db2.gz UOQMGXSTRBOUDI-VWLOTQADSA-N 1 1 446.599 3.770 1 0 IHAFMO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)N[C@@H](C)[C@H](C)C[N@@H+](C)CC2 ZINC000072175713 563165521 /nfs/dbraw/zinc/16/55/21/563165521.db2.gz UYHYKUQARKBKHF-WBVHZDCISA-N 1 1 436.600 3.964 1 0 IHAFMO Cc1cc(CCN2CC[NH+](C)CC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1 ZINC000072179219 563166463 /nfs/dbraw/zinc/16/64/63/563166463.db2.gz RDPFIUMBFZTZQH-UHFFFAOYSA-N 1 1 427.556 3.862 1 0 IHAFMO CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3nc[nH]c3cc2C1 ZINC000096923986 563198052 /nfs/dbraw/zinc/19/80/52/563198052.db2.gz FCNHONVEQFJWFS-HSZRJFAPSA-N 1 1 447.627 3.963 1 0 IHAFMO CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH]cnc3cc2C1 ZINC000096923986 563198053 /nfs/dbraw/zinc/19/80/53/563198053.db2.gz FCNHONVEQFJWFS-HSZRJFAPSA-N 1 1 447.627 3.963 1 0 IHAFMO CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3[nH]cnc3cc2C1 ZINC000096923986 563198055 /nfs/dbraw/zinc/19/80/55/563198055.db2.gz FCNHONVEQFJWFS-HSZRJFAPSA-N 1 1 447.627 3.963 1 0 IHAFMO CSc1ccc(-n2cc(C[NH2+]CCN3CCN(C)CC3)c(-c3ccccc3C)n2)cc1 ZINC000096938567 563199797 /nfs/dbraw/zinc/19/97/97/563199797.db2.gz WXDRSMUDGOGTDJ-UHFFFAOYSA-N 1 1 435.641 3.907 1 0 IHAFMO C[C@@H]1CC[C@@H]2[N@@H+](C1)C[C@@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085490224 291372725 /nfs/dbraw/zinc/37/27/25/291372725.db2.gz IQDIERHFZVCNRZ-NQXKOBLOSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO CC[C@@H](C)[N@@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000004104226 562942008 /nfs/dbraw/zinc/94/20/08/562942008.db2.gz RJKBUEKLODYESO-GOSISDBHSA-N 1 1 434.577 3.728 3 0 IHAFMO COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)[NH+]3CCCCCC3)c(=O)[nH]c2c1 ZINC000008665018 562960472 /nfs/dbraw/zinc/96/04/72/562960472.db2.gz BYYUZGUAGYIVFW-QHCPKHFHSA-N 1 1 444.539 3.949 3 0 IHAFMO O=c1n(CC[NH+]2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCC2 ZINC000013447889 562987015 /nfs/dbraw/zinc/98/70/15/562987015.db2.gz UCCPFLWGZCMRGP-UHFFFAOYSA-N 1 1 436.506 3.867 1 0 IHAFMO COc1ccc(Cl)cc1C(=O)[C@@H]1CCC[N@H+](Cc2cnc(N3CCOCC3)s2)C1 ZINC000013596477 562996625 /nfs/dbraw/zinc/99/66/25/562996625.db2.gz TYMXXJSBANGOMG-OAHLLOKOSA-N 1 1 435.977 3.737 3 0 IHAFMO COc1ccc(Cl)cc1C(=O)[C@@H]1CCC[N@@H+](Cc2cnc(N3CCOCC3)s2)C1 ZINC000013596477 562996626 /nfs/dbraw/zinc/99/66/26/562996626.db2.gz TYMXXJSBANGOMG-OAHLLOKOSA-N 1 1 435.977 3.737 3 0 IHAFMO COc1ccccc1N1CC[NH+](Cc2ccc(CN(Cc3ccccc3)C(C)=O)n2C)CC1 ZINC000013743858 563003734 /nfs/dbraw/zinc/00/37/34/563003734.db2.gz GYDBESXMPQTKHX-UHFFFAOYSA-N 1 1 446.595 3.905 1 0 IHAFMO Cc1cccc2c1N(C(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796043 563007362 /nfs/dbraw/zinc/00/73/62/563007362.db2.gz YNDVRGZDFJXNTK-CALCHBBNSA-N 1 1 439.560 3.600 1 0 IHAFMO CN1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296463 563030949 /nfs/dbraw/zinc/03/09/49/563030949.db2.gz OJVLTRBLPKFAOC-LADGPHEKSA-N 1 1 440.538 3.527 1 0 IHAFMO O=C1CC2(CCCC2)CC(=O)N1CCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000027197984 563040495 /nfs/dbraw/zinc/04/04/95/563040495.db2.gz PYMSCFFQHVXABZ-UHFFFAOYSA-N 1 1 426.586 3.518 1 0 IHAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](CCCCc2ccccc2)CCO1 ZINC000027708454 563045547 /nfs/dbraw/zinc/04/55/47/563045547.db2.gz GJDNUVCWFRSBNU-IBGZPJMESA-N 1 1 445.991 3.774 1 0 IHAFMO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](CCCCc2ccccc2)CCO1 ZINC000027708454 563045549 /nfs/dbraw/zinc/04/55/49/563045549.db2.gz GJDNUVCWFRSBNU-IBGZPJMESA-N 1 1 445.991 3.774 1 0 IHAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1c[nH]c3c1cccc3C)CC2 ZINC000028008572 563049594 /nfs/dbraw/zinc/04/95/94/563049594.db2.gz QMODJRPTSTXHRT-UHFFFAOYSA-N 1 1 449.595 3.985 1 0 IHAFMO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029306662 563077502 /nfs/dbraw/zinc/07/75/02/563077502.db2.gz NMJWDYVOSVBLEX-HSKFNCJTSA-N 1 1 430.596 3.767 1 0 IHAFMO Cc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029409604 563079823 /nfs/dbraw/zinc/07/98/23/563079823.db2.gz OTMXEXFNBBQFGE-BQRPEJFJSA-N 1 1 428.532 3.881 1 0 IHAFMO O=S(=O)(c1ccc(F)cc1F)n1ccc2ccc(N3CC[N@H+]4CCCC[C@@H]4C3)cc21 ZINC000029462412 563080210 /nfs/dbraw/zinc/08/02/10/563080210.db2.gz NTWYASUGXMSTLR-LJQANCHMSA-N 1 1 431.508 3.831 1 0 IHAFMO O=C1c2cc(O[C@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@H]3C[NH+]4CCC3CC4)cc21 ZINC000034422515 563086268 /nfs/dbraw/zinc/08/62/68/563086268.db2.gz APEMGXJASZBCBS-UIOOFZCWSA-N 1 1 430.548 3.844 1 0 IHAFMO C[N@@H+](Cc1cccc(C(F)(F)F)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034636445 563086675 /nfs/dbraw/zinc/08/66/75/563086675.db2.gz ISHJYWJLUSCDNG-IBGZPJMESA-N 1 1 426.389 3.595 1 0 IHAFMO CC[N@@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 ZINC000034841996 563088278 /nfs/dbraw/zinc/08/82/78/563088278.db2.gz BNXCKNFYLODKCG-SFHVURJKSA-N 1 1 439.506 3.990 1 0 IHAFMO O=C(NCC[NH+]1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc2cc(F)ccc2c1 ZINC000040429199 563103177 /nfs/dbraw/zinc/10/31/77/563103177.db2.gz RNRZZDOZBGNGSH-UHFFFAOYSA-N 1 1 432.499 3.689 1 0 IHAFMO COCC[N@@H+](C)CCc1ccc(-n2cc(-c3cccc(OC)c3)c3c2ncnc3N)cc1 ZINC000040899192 563110843 /nfs/dbraw/zinc/11/08/43/563110843.db2.gz FAMYHPWZEGLNRZ-UHFFFAOYSA-N 1 1 431.540 3.799 1 0 IHAFMO C[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2F)CC1 ZINC000045495354 563134315 /nfs/dbraw/zinc/13/43/15/563134315.db2.gz OXQOQHSVEUWGMX-STZFKDTASA-N 1 1 446.482 3.561 1 0 IHAFMO CC[NH+](CC)CCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2ccccc21 ZINC000053045177 563140934 /nfs/dbraw/zinc/14/09/34/563140934.db2.gz PMOMAHUKCFRJPR-UHFFFAOYSA-N 1 1 433.604 3.879 1 0 IHAFMO COc1ccc(C[N@@H+](C)CCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1OC ZINC000061936031 563150831 /nfs/dbraw/zinc/15/08/31/563150831.db2.gz GPODDIPBPSNKPV-UHFFFAOYSA-N 1 1 437.544 3.687 3 0 IHAFMO Cc1cc(N2CC[NH+](C)CC2)c2c(c1)N(S(=O)(=O)c1ccc3ccccc3c1)CCC2=O ZINC000066058771 563156894 /nfs/dbraw/zinc/15/68/94/563156894.db2.gz UQTPGUZOXMKCRW-UHFFFAOYSA-N 1 1 449.576 3.682 1 0 IHAFMO Fc1ccc(-c2cn[nH]c2)c(C[NH+]2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c1 ZINC000066076954 563157570 /nfs/dbraw/zinc/15/75/70/563157570.db2.gz JMRTXJAWDPAPEE-UHFFFAOYSA-N 1 1 428.515 3.919 1 0 IHAFMO O=C(Nc1ccc(OCCCC[NH+]2CCNCC2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000066264089 563161022 /nfs/dbraw/zinc/16/10/22/563161022.db2.gz IYQNEESZSOXDHM-UHFFFAOYSA-N 1 1 426.605 3.841 1 0 IHAFMO O=c1ccc2cnc(OCCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)nc2[nH]1 ZINC000071329758 563162307 /nfs/dbraw/zinc/16/23/07/563162307.db2.gz ONWXXZNGMBXUOA-UHFFFAOYSA-N 1 1 448.354 3.606 1 0 IHAFMO CC1(C)C[C@@]2(CCC[N@H+](C3CCN(C(=O)c4c(N)sc5ccccc54)CC3)C2)C(=O)O1 ZINC000073139708 563168886 /nfs/dbraw/zinc/16/88/86/563168886.db2.gz UMEWLRYFBAISSB-XMMPIXPASA-N 1 1 441.597 3.896 1 0 IHAFMO CC1(C)C[C@]2(CCC[N@H+](C3CCN(C(=O)c4c(N)sc5ccccc54)CC3)C2)C(=O)O1 ZINC000073139711 563168899 /nfs/dbraw/zinc/16/88/99/563168899.db2.gz UMEWLRYFBAISSB-DEOSSOPVSA-N 1 1 441.597 3.896 1 0 IHAFMO O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C[C@@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000082157920 563173797 /nfs/dbraw/zinc/17/37/97/563173797.db2.gz VCFBUZYRXPVGQV-WXTAPIANSA-N 1 1 432.543 3.911 1 0 IHAFMO O=C(N[C@H]1CC[N@@H+](CCOc2cccc(Cl)c2Cl)C1)c1ccc2c(c1)OCCO2 ZINC000095580606 563187368 /nfs/dbraw/zinc/18/73/68/563187368.db2.gz SBGLRKDCIFATME-HNNXBMFYSA-N 1 1 437.323 3.648 1 0 IHAFMO O=C(N[C@H]1CC[N@H+](CCOc2cccc(Cl)c2Cl)C1)c1ccc2c(c1)OCCO2 ZINC000095580606 563187369 /nfs/dbraw/zinc/18/73/69/563187369.db2.gz SBGLRKDCIFATME-HNNXBMFYSA-N 1 1 437.323 3.648 1 0 IHAFMO C=Cc1ccc(C(=O)O[C@H]2C=C3CC[N@H+](C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)cc1 ZINC000096909152 563197731 /nfs/dbraw/zinc/19/77/31/563197731.db2.gz SUKAISXKWGOQBJ-CJRSTVEYSA-N 1 1 445.471 3.551 1 0 IHAFMO CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3nc[nH]c3cc2C1 ZINC000096923987 563197992 /nfs/dbraw/zinc/19/79/92/563197992.db2.gz FCNHONVEQFJWFS-QHCPKHFHSA-N 1 1 447.627 3.963 1 0 IHAFMO CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH]cnc3cc2C1 ZINC000096923987 563197994 /nfs/dbraw/zinc/19/79/94/563197994.db2.gz FCNHONVEQFJWFS-QHCPKHFHSA-N 1 1 447.627 3.963 1 0 IHAFMO CCC[N@@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3[nH]cnc3cc2C1 ZINC000096923987 563197997 /nfs/dbraw/zinc/19/79/97/563197997.db2.gz FCNHONVEQFJWFS-QHCPKHFHSA-N 1 1 447.627 3.963 1 0 IHAFMO O=C(NCCCCCC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)Nc1ccccc1 ZINC000013524219 562991496 /nfs/dbraw/zinc/99/14/96/562991496.db2.gz HFZQHWABRPOZHE-UHFFFAOYSA-N 1 1 428.558 3.809 1 0 IHAFMO Cc1[nH+]ccn1-c1ccc(COc2cc(F)cc(C3(S(C)(=O)=O)CCOCC3)c2)cc1 ZINC000013559341 562993930 /nfs/dbraw/zinc/99/39/30/562993930.db2.gz FUYVLDWDHUHKJI-UHFFFAOYSA-N 1 1 444.528 3.949 1 0 IHAFMO COc1ccc2c(c1)CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807850 563008717 /nfs/dbraw/zinc/00/87/17/563008717.db2.gz SMGPPOYWLBSXLR-OXJNMPFZSA-N 1 1 447.560 3.575 1 0 IHAFMO O=C1NCCN1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667583 563035208 /nfs/dbraw/zinc/03/52/08/563035208.db2.gz SUHGCSTVQXPTOC-GMAHTHKFSA-N 1 1 442.966 3.699 1 0 IHAFMO O=C1NCCN1CC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667583 563035209 /nfs/dbraw/zinc/03/52/09/563035209.db2.gz SUHGCSTVQXPTOC-GMAHTHKFSA-N 1 1 442.966 3.699 1 0 IHAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2cc[nH]c21 ZINC000027994660 563049095 /nfs/dbraw/zinc/04/90/95/563049095.db2.gz WSCNRBSYBHOKKX-UHFFFAOYSA-N 1 1 433.512 3.964 1 0 IHAFMO Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCC[N@@H+]4CCCC[C@H]4C)cc3C2=O)c1 ZINC000028884608 563067925 /nfs/dbraw/zinc/06/79/25/563067925.db2.gz PECITESBLGQWFT-LJQANCHMSA-N 1 1 433.552 3.786 1 0 IHAFMO c1nc2ccccn2c1[C@@H]1C[N@H+]2CCC[C@@H]2c2cc(OCCCN3CCOCC3)ccc21 ZINC000028903575 563069194 /nfs/dbraw/zinc/06/91/94/563069194.db2.gz ZQTMZQQRQHGNJG-DNQXCXABSA-N 1 1 432.568 3.718 1 0 IHAFMO CCCCCCO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040862334 563108270 /nfs/dbraw/zinc/10/82/70/563108270.db2.gz OLPAUBHHWFZFDN-UYWPOZDSSA-N 1 1 427.585 3.922 1 0 IHAFMO Cc1ccc2c(cc(F)cc2N2CC[N@@H+](CCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040892226 563109988 /nfs/dbraw/zinc/10/99/88/563109988.db2.gz INSXYAKGDZOZMK-GOSISDBHSA-N 1 1 448.542 3.791 1 0 IHAFMO Nc1[nH]c2c(ccnc2-c2[nH]c(Br)c(Br)c2Br)[nH+]1 ZINC000045300457 563129130 /nfs/dbraw/zinc/12/91/30/563129130.db2.gz ZVHTVCVUCORTRG-UHFFFAOYSA-N 1 1 435.905 3.823 1 0 IHAFMO O=C1C(=O)N(CN2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)c2cccc(Cl)c21 ZINC000045337407 563131574 /nfs/dbraw/zinc/13/15/74/563131574.db2.gz JAUSUBSDPJVAAM-UHFFFAOYSA-N 1 1 441.318 3.851 1 0 IHAFMO CCc1[nH+]c2ccc(C(=O)Nc3ccc(OC)c(OC)c3)cn2c1N(CC)CCOC ZINC000061903303 563147937 /nfs/dbraw/zinc/14/79/37/563147937.db2.gz MVUFEEUEPNIDGG-UHFFFAOYSA-N 1 1 426.517 3.639 3 0 IHAFMO O=C(CN1CCCC1)Nc1ccc(Sc2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 ZINC000066101455 563158359 /nfs/dbraw/zinc/15/83/59/563158359.db2.gz BOTBWXNTJJKURB-UHFFFAOYSA-N 1 1 438.597 3.906 1 0 IHAFMO Cc1ccc(C(=O)N[C@@H](C)C[NH+]2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)cc1 ZINC000072139963 563164471 /nfs/dbraw/zinc/16/44/71/563164471.db2.gz NOZZPTXKMBGQAA-INIZCTEOSA-N 1 1 426.948 3.747 1 0 IHAFMO C[NH+](C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-c5cccnc5)c4)[nH]c3c2)CC1 ZINC000084672343 563175611 /nfs/dbraw/zinc/17/56/11/563175611.db2.gz HZMPMQTVDNMJCS-UHFFFAOYSA-N 1 1 426.524 3.781 1 0 IHAFMO CCC[N@@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000095572455 563184743 /nfs/dbraw/zinc/18/47/43/563184743.db2.gz YQJXEYCSOAXZLM-FQEVSTJZSA-N 1 1 438.645 3.598 1 0 IHAFMO CC(C)CNc1nc(NCCN(C)c2cc(-c3cccc(Cl)c3)nc(N)n2)cc[nH+]1 ZINC000096906134 563197591 /nfs/dbraw/zinc/19/75/91/563197591.db2.gz PQNOYUJQHSPBEM-UHFFFAOYSA-N 1 1 426.956 3.785 1 0 IHAFMO CCN(CC)CC(=O)Nc1ccccc1-c1nc2ccccc2c(NCCC[NH+](C)C)n1 ZINC000096908893 563197677 /nfs/dbraw/zinc/19/76/77/563197677.db2.gz ZOGSUTXEUGMUPV-UHFFFAOYSA-N 1 1 434.588 3.941 1 0 IHAFMO C[C@@H]1CC[C@H]2[N@@H+](C1)C[C@@H]1[C@H]3C[C@H]4[C@@H](CC(=O)[C@@H]5C[C@@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095098765 291372896 /nfs/dbraw/zinc/37/28/96/291372896.db2.gz IQDIERHFZVCNRZ-FPVCUWMVSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070454033 291373067 /nfs/dbraw/zinc/37/30/67/291373067.db2.gz IQDIERHFZVCNRZ-MEYDDXOOSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO CC[C@@H]1C[N@@H+]2CCc3c([nH]c4cccc(OCOC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473308 562988238 /nfs/dbraw/zinc/98/82/38/562988238.db2.gz FRHHUUGKNXWCTO-SZAQSYAXSA-N 1 1 428.529 3.799 1 0 IHAFMO CC[C@@H]1C[N@H+]2CCc3c([nH]c4cccc(OCOC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473308 562988240 /nfs/dbraw/zinc/98/82/40/562988240.db2.gz FRHHUUGKNXWCTO-SZAQSYAXSA-N 1 1 428.529 3.799 1 0 IHAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2c1ccn2C ZINC000013559419 562993881 /nfs/dbraw/zinc/99/38/81/562993881.db2.gz PIDIUJOXHKWXAQ-UHFFFAOYSA-N 1 1 447.539 3.975 1 0 IHAFMO CC[N@H+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026978080 563038503 /nfs/dbraw/zinc/03/85/03/563038503.db2.gz FMZNULNMAWWOGP-UHFFFAOYSA-N 1 1 444.597 3.826 1 0 IHAFMO CC[N@@H+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026978080 563038504 /nfs/dbraw/zinc/03/85/04/563038504.db2.gz FMZNULNMAWWOGP-UHFFFAOYSA-N 1 1 444.597 3.826 1 0 IHAFMO COc1ccc(-c2nc(CCc3[nH+]ccn3C)nc3cc(OC)c(OC)cc32)cc1OC ZINC000027559763 563044098 /nfs/dbraw/zinc/04/40/98/563044098.db2.gz FPXIEGYHHITWFD-UHFFFAOYSA-N 1 1 434.496 3.850 1 0 IHAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1 ZINC000028525229 563056706 /nfs/dbraw/zinc/05/67/06/563056706.db2.gz YILNPRPYCRADTF-UHFFFAOYSA-N 1 1 425.335 3.860 1 0 IHAFMO O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCC[N@H+](C2CCCCC2)CC1 ZINC000028569606 563058920 /nfs/dbraw/zinc/05/89/20/563058920.db2.gz XLTUDYWAYYSSJP-UHFFFAOYSA-N 1 1 444.579 3.995 1 0 IHAFMO O=[S@](Cc1cccc(Cl)c1Cl)c1nc2cc(N3CC[NH2+]CC3)c(F)cc2[nH]1 ZINC000029050610 563073057 /nfs/dbraw/zinc/07/30/57/563073057.db2.gz QBNVWZWYXWKTOS-MHZLTWQESA-N 1 1 427.332 3.726 1 0 IHAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2c(Cl)cccc2o1 ZINC000036351875 563093434 /nfs/dbraw/zinc/09/34/34/563093434.db2.gz QBCUHKWADQSBQG-UHFFFAOYSA-N 1 1 440.883 3.570 1 0 IHAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3c2cccc3F)CC1)NC(=O)c1ccc(Cl)cc1 ZINC000040955736 563114655 /nfs/dbraw/zinc/11/46/55/563114655.db2.gz HVPKELASWXWVPG-AWEZNQCLSA-N 1 1 430.911 3.578 1 0 IHAFMO C[C@@H]1C[N@@H+](Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000045284185 563127987 /nfs/dbraw/zinc/12/79/87/563127987.db2.gz VBTOPTREEDAWSQ-CXAGYDPISA-N 1 1 446.477 3.884 1 0 IHAFMO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@H+](C3CCCC3)CC2)cc1 ZINC000058581335 563144985 /nfs/dbraw/zinc/14/49/85/563144985.db2.gz JPKXYHFSWDFHJS-XMMPIXPASA-N 1 1 434.563 3.900 1 0 IHAFMO COc1cc(CNC(=O)Nc2nc([C@H]([NH3+])c3ccccc3)cs2)cc(OC)c1OC ZINC000061927123 563150124 /nfs/dbraw/zinc/15/01/24/563150124.db2.gz LQOGRYFKVYKIQT-GOSISDBHSA-N 1 1 428.514 3.539 3 0 IHAFMO O=C1CC(c2ccccc2)CC(=O)N1CCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000072142318 563164715 /nfs/dbraw/zinc/16/47/15/563164715.db2.gz ODTONMYKXOZWKB-UHFFFAOYSA-N 1 1 425.960 3.785 1 0 IHAFMO CN1CCN(CC[NH2+]Cc2cn(-c3ccc(F)cc3F)nc2-c2ccccc2Cl)CC1 ZINC000096938559 563199848 /nfs/dbraw/zinc/19/98/48/563199848.db2.gz ULMVRDRRQRUUND-UHFFFAOYSA-N 1 1 445.945 3.808 1 0 IHAFMO O=S(=O)([N-]c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1)c1cc(Cl)cc(Cl)c1 ZINC000003940342 132268455 /nfs/dbraw/zinc/26/84/55/132268455.db2.gz JEYNHUJGOUZJRS-UHFFFAOYSA-N 1 1 437.352 3.752 1 0 IHAFMO COc1ccccc1N1CCN(c2ncc3c(n2)CC[N@@H+](Cc2ccc(C)s2)C3)CC1 ZINC000021262651 524565544 /nfs/dbraw/zinc/56/55/44/524565544.db2.gz PQNVJIZKVFFYNQ-UHFFFAOYSA-N 1 1 435.597 3.740 1 0 IHAFMO COc1ccccc1N1CCN(c2ncc3c(n2)CC[N@H+](Cc2ccc(C)s2)C3)CC1 ZINC000021262651 524565553 /nfs/dbraw/zinc/56/55/53/524565553.db2.gz PQNVJIZKVFFYNQ-UHFFFAOYSA-N 1 1 435.597 3.740 1 0 IHAFMO Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCC[N@H+](C)C4)c3)oc2C)[nH]1 ZINC000011996497 562980259 /nfs/dbraw/zinc/98/02/59/562980259.db2.gz SUUGCXVLGYTLQL-IBGZPJMESA-N 1 1 449.555 3.805 1 0 IHAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(F)cc3)C1)CC2 ZINC000013558932 562993666 /nfs/dbraw/zinc/99/36/66/562993666.db2.gz LWPSPSIHFAFIMX-HXUWFJFHSA-N 1 1 442.531 3.775 1 0 IHAFMO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@H+](Cc1cc(C)ccc1C)CC2 ZINC000020599531 563025118 /nfs/dbraw/zinc/02/51/18/563025118.db2.gz SLUMALSVQNZOKD-LJQANCHMSA-N 1 1 449.551 3.616 1 0 IHAFMO C[C@@H](C(=O)OCCOC(=O)[C@@H]([NH3+])Cc1ccccc1)c1cccc(C(=O)c2ccccc2)c1 ZINC000029135007 563076094 /nfs/dbraw/zinc/07/60/94/563076094.db2.gz VAMUSJBJPLVWTO-DVECYGJZSA-N 1 1 445.515 3.678 1 0 IHAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5cc(F)ccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000029414761 563080004 /nfs/dbraw/zinc/08/00/04/563080004.db2.gz FMFIHKGZBDJDPJ-IFKAHUTRSA-N 1 1 432.495 3.712 1 0 IHAFMO CN(Cc1nc2ccccc2n1C[C@H]1CCC[N@@H+](CCO)C1)[C@H]1CCCc2cccnc21 ZINC000035902107 563090368 /nfs/dbraw/zinc/09/03/68/563090368.db2.gz OGKYHMHLZSDZND-RDPSFJRHSA-N 1 1 433.600 3.645 1 0 IHAFMO CCn1cc(-c2nc3ccc(Cl)cc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC000043123138 563119011 /nfs/dbraw/zinc/11/90/11/563119011.db2.gz UHNHYTLSWBFNEE-UHFFFAOYSA-N 1 1 425.895 3.767 1 0 IHAFMO CN(C)C[C@H]1CCC[N@@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccccc1F ZINC000045228452 563125747 /nfs/dbraw/zinc/12/57/47/563125747.db2.gz LODKORVKKGRLGC-LJQANCHMSA-N 1 1 436.531 3.905 1 0 IHAFMO CN(C)C[C@H]1CCC[N@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccccc1F ZINC000045228452 563125748 /nfs/dbraw/zinc/12/57/48/563125748.db2.gz LODKORVKKGRLGC-LJQANCHMSA-N 1 1 436.531 3.905 1 0 IHAFMO Cc1ccc(CNC(=O)[C@H](CCC[NH3+])Nc2cc(C)nc(NCC3CCCCC3)n2)cc1 ZINC000045302292 563129497 /nfs/dbraw/zinc/12/94/97/563129497.db2.gz CIQGETKTCDBNGU-QFIPXVFZSA-N 1 1 438.620 3.921 1 0 IHAFMO c1cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2[nH]1 ZINC000058581879 563145071 /nfs/dbraw/zinc/14/50/71/563145071.db2.gz LJJCOZVFFNQCNF-VWLOTQADSA-N 1 1 441.583 3.852 1 0 IHAFMO CC[NH2+]C[C@@](O)(CCCCC[C@@H]1CC[C@@H]2[C@H](C=C[N@H+]3[C@@H](C)[C@H](O)CC[C@@H]23)C1)CC(=O)[O-] ZINC000103573074 291367074 /nfs/dbraw/zinc/36/70/74/291367074.db2.gz OXZVKVPDBITACL-HCENPMPGSA-N 1 1 436.637 3.526 1 0 biogenic,in-vitro IHAFMO COc1cc(CCC(=O)C=C(O)CCC[C@H](C)NC(=[NH2+])NC2CCCCC2)ccc1O ZINC000085627176 291369361 /nfs/dbraw/zinc/36/93/61/291369361.db2.gz XAYZQSAOHULPHK-KRWDZBQOSA-N 1 1 431.577 3.867 1 0 biogenic,in-vitro IHAFMO CC[C@@H]1C[N@@H+]2CCc3c([nH]c4cccc(OC(C)=O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473309 562988187 /nfs/dbraw/zinc/98/81/87/562988187.db2.gz MNVWWRHGGKCWDF-SZAQSYAXSA-N 1 1 426.513 3.742 1 0 IHAFMO CC[C@@H]1C[N@H+]2CCc3c([nH]c4cccc(OC(C)=O)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473309 562988189 /nfs/dbraw/zinc/98/81/89/562988189.db2.gz MNVWWRHGGKCWDF-SZAQSYAXSA-N 1 1 426.513 3.742 1 0 IHAFMO Cn1c2cc(Cl)ncc2c2ncnc(N3CC[NH+](CCc4ccc(F)c(F)c4)CC3)c21 ZINC000013559678 562994006 /nfs/dbraw/zinc/99/40/06/562994006.db2.gz XYFYDMWBHKXERO-UHFFFAOYSA-N 1 1 442.901 3.813 1 0 IHAFMO O=C(c1ccc(-c2ccc3oc(CC[N@@H+]4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1 ZINC000013589390 562996395 /nfs/dbraw/zinc/99/63/95/562996395.db2.gz QPELKPGNVCYMRF-QHCPKHFHSA-N 1 1 434.536 3.571 1 0 IHAFMO COc1ccc2c(c1)[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000013807852 563008686 /nfs/dbraw/zinc/00/86/86/563008686.db2.gz XXJYEXQZTBPUJV-OXJNMPFZSA-N 1 1 447.560 3.575 1 0 IHAFMO c1[nH]c2ccc(-n3cnnc3)cc2c1CCCN1CC[NH+](CCCc2ccccc2)CC1 ZINC000022939185 563026680 /nfs/dbraw/zinc/02/66/80/563026680.db2.gz VLEMMBPSWBHHED-UHFFFAOYSA-N 1 1 428.584 3.932 1 0 IHAFMO CN1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026296465 563030981 /nfs/dbraw/zinc/03/09/81/563030981.db2.gz OJVLTRBLPKFAOC-UPVQGACJSA-N 1 1 440.538 3.527 1 0 IHAFMO O=C1NCCCN1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378831 563031292 /nfs/dbraw/zinc/03/12/92/563031292.db2.gz WQOODOVISYLWMK-UPVQGACJSA-N 1 1 440.538 3.574 1 0 IHAFMO O=C1NCCCN1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026378833 563031351 /nfs/dbraw/zinc/03/13/51/563031351.db2.gz WQOODOVISYLWMK-VWNXMTODSA-N 1 1 440.538 3.574 1 0 IHAFMO C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCc3ccccc3)C2)C1=O ZINC000026383913 563031543 /nfs/dbraw/zinc/03/15/43/563031543.db2.gz BTHAUVMXXHPFKU-FPOVZHCZSA-N 1 1 434.536 3.698 1 0 IHAFMO Cc1ccccc1N1CCN(C(=O)Oc2ccc(Cl)c(N3CC[NH+](C)CC3)c2)CC1 ZINC000026944781 563038059 /nfs/dbraw/zinc/03/80/59/563038059.db2.gz PSYRTWUKQHIIKF-UHFFFAOYSA-N 1 1 428.964 3.721 1 0 IHAFMO CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccc(O)cc1 ZINC000027743435 563046545 /nfs/dbraw/zinc/04/65/45/563046545.db2.gz YSCRSDPZCTYWHU-LOSJGSFVSA-N 1 1 430.548 3.790 1 0 IHAFMO CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027741774 563046593 /nfs/dbraw/zinc/04/65/93/563046593.db2.gz RAXORLADPHQMFS-JYFHCDHNSA-N 1 1 426.560 3.989 1 0 IHAFMO COc1cc2[nH+]c(N3CCN(C(=O)c4ccccc4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC ZINC000028713900 563063171 /nfs/dbraw/zinc/06/31/71/563063171.db2.gz LHLZWQUFUNHDHT-VQTJNVASSA-N 1 1 447.539 3.503 1 0 IHAFMO Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)cc2C1=O ZINC000028884500 563067929 /nfs/dbraw/zinc/06/79/29/563067929.db2.gz VMDRHWWGFIRJOI-LJQANCHMSA-N 1 1 433.552 3.786 1 0 IHAFMO Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCC[N@@H+]4CCCC[C@@H]4C)cc3C2=O)cc1 ZINC000028884647 563068058 /nfs/dbraw/zinc/06/80/58/563068058.db2.gz CVSDMGSLOOUFLF-IBGZPJMESA-N 1 1 433.552 3.786 1 0 IHAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801046 563087440 /nfs/dbraw/zinc/08/74/40/563087440.db2.gz TWAQVUKMYNLEQM-KRWDZBQOSA-N 1 1 425.479 3.803 1 0 IHAFMO CC[NH+]1CCN(c2cc3[nH]c(SC(C)(C)CCNC(=O)OC)nc3cc2Cl)CC1 ZINC000040877501 563109453 /nfs/dbraw/zinc/10/94/53/563109453.db2.gz KSCWTTCOLGDTCV-UHFFFAOYSA-N 1 1 440.013 3.975 1 0 IHAFMO CC[NH+]1CCN(c2cc3nc(SC(C)(C)CCNC(=O)OC)[nH]c3cc2Cl)CC1 ZINC000040877501 563109454 /nfs/dbraw/zinc/10/94/54/563109454.db2.gz KSCWTTCOLGDTCV-UHFFFAOYSA-N 1 1 440.013 3.975 1 0 IHAFMO C[C@@H]1CN(c2ccc3ccccc3n2)CC[N@H+]1CCCCN1C(=O)c2ccccc2C1=O ZINC000040943078 563113497 /nfs/dbraw/zinc/11/34/97/563113497.db2.gz NGASNWUKBBDWEM-LJQANCHMSA-N 1 1 428.536 3.822 1 0 IHAFMO C[NH+]1CCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040953000 563114182 /nfs/dbraw/zinc/11/41/82/563114182.db2.gz IRXIGLVYMPJWRR-UHFFFAOYSA-N 1 1 443.547 3.760 1 0 IHAFMO Cc1c[nH]c2nc[nH+]c(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12 ZINC000045259330 563127566 /nfs/dbraw/zinc/12/75/66/563127566.db2.gz JQXGSDPBFXEDBN-LBPRGKRZSA-N 1 1 447.312 3.911 1 0 IHAFMO COc1ccc2[nH+]c(C)cc(-n3cc(CN4CCN(c5ccc(F)cc5)CC4)nn3)c2c1 ZINC000064516476 563154193 /nfs/dbraw/zinc/15/41/93/563154193.db2.gz VCHWUQIKOSMXMI-UHFFFAOYSA-N 1 1 432.503 3.594 1 0 IHAFMO C[NH+]1CCN(C(=O)N2CC(O[C@@H](c3ccc(Cl)cc3)c3cccnc3Cl)C2)CC1 ZINC000073293229 563171933 /nfs/dbraw/zinc/17/19/33/563171933.db2.gz XFOVJUTVLYZJKU-IBGZPJMESA-N 1 1 435.355 3.546 1 0 IHAFMO O[C@@H](COc1ccc(C(F)(F)F)cc1)C[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000095586704 563189253 /nfs/dbraw/zinc/18/92/53/563189253.db2.gz PVZHKJWRHDKDQQ-LJQANCHMSA-N 1 1 428.882 3.916 1 0 IHAFMO CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)cc2C1 ZINC000096284384 563197263 /nfs/dbraw/zinc/19/72/63/563197263.db2.gz WLYODYRGAADTOM-UHFFFAOYSA-N 1 1 446.595 3.975 1 0 IHAFMO CC[C@@](C)(C(=O)Nc1cc(OC)cc(OC)c1)N(C[C@@H]1CCC[N@H+]2CCCC[C@@H]12)C(C)=O ZINC000033435686 523629685 /nfs/dbraw/zinc/62/96/85/523629685.db2.gz POZFQCFCTQXDEA-QXWFJRNPSA-N 1 1 445.604 3.924 2 0 IHAFMO CC(C)c1c(C(=O)N(C)C[C@H]2CCC[N@@H+](C)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012121614 562980834 /nfs/dbraw/zinc/98/08/34/562980834.db2.gz LLVCYZIMXUPMAF-KRWDZBQOSA-N 1 1 438.601 3.928 1 0 IHAFMO COc1cc(Nc2nc(-c3ccccc3)nc(N3CC[NH+](C)CC3)n2)ccc1-c1cnco1 ZINC000013445158 562986885 /nfs/dbraw/zinc/98/68/85/562986885.db2.gz PDWFWBNOMJUEID-UHFFFAOYSA-N 1 1 443.511 3.698 1 0 IHAFMO COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013756895 563004573 /nfs/dbraw/zinc/00/45/73/563004573.db2.gz KOGDZZNXDVXRTP-KRWDZBQOSA-N 1 1 429.948 3.947 1 0 IHAFMO O=S1(=O)c2cccc3cccc(c23)N1CCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000013823480 563010230 /nfs/dbraw/zinc/01/02/30/563010230.db2.gz RYQFNVDIVFBVPT-UHFFFAOYSA-N 1 1 425.529 3.700 1 0 IHAFMO O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCC[N@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000015080585 563017579 /nfs/dbraw/zinc/01/75/79/563017579.db2.gz FYILZDVLNOHWES-INIZCTEOSA-N 1 1 430.434 3.532 3 0 IHAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 ZINC000020181164 563023906 /nfs/dbraw/zinc/02/39/06/563023906.db2.gz RWUXXIGECWEONS-QWQBBLJPSA-N 1 1 439.556 3.906 1 0 IHAFMO C[N@H+]1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 ZINC000026504900 563032872 /nfs/dbraw/zinc/03/28/72/563032872.db2.gz XPDDXCKDXJEOPS-WPWBMXPQSA-N 1 1 430.531 3.635 1 0 IHAFMO COc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000026720248 563035659 /nfs/dbraw/zinc/03/56/59/563035659.db2.gz GIBUXNHSOUSMNP-NVSKSXHLSA-N 1 1 444.531 3.581 1 0 IHAFMO COC(=O)/C=C1\CC[N@@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027557839 563043945 /nfs/dbraw/zinc/04/39/45/563043945.db2.gz XVAYHCVKNSKOJY-NWNNTGRJSA-N 1 1 425.356 3.722 1 0 IHAFMO CC(C)[N@@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C=O)CC2)C1 ZINC000028959626 563070705 /nfs/dbraw/zinc/07/07/05/563070705.db2.gz LKOZLOFQCWXXGV-XZOQPEGZSA-N 1 1 439.987 3.925 1 0 IHAFMO C[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034661614 563086767 /nfs/dbraw/zinc/08/67/67/563086767.db2.gz GUUAOTGRAGARIQ-LJQANCHMSA-N 1 1 426.389 3.595 1 0 IHAFMO CC(=O)C[C@H]1c2cc(F)cc(F)c2S(=O)(=O)N1C1CC[NH+](Cc2ccccc2)CC1 ZINC000036383132 563094204 /nfs/dbraw/zinc/09/42/04/563094204.db2.gz YUERBRPZYWJXMV-NRFANRHFSA-N 1 1 434.508 3.654 1 0 IHAFMO CCOc1cc2ncc(C(N)=O)c(Nc3cc(C)ccc3F)c2cc1N1CC[NH+](C)CC1 ZINC000040413860 563102009 /nfs/dbraw/zinc/10/20/09/563102009.db2.gz HTAUJXQLLAAXGC-UHFFFAOYSA-N 1 1 437.519 3.675 1 0 IHAFMO O=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)[C@@H](O)CC12CC3CC(CC(C3)C1)C2 ZINC000040862840 563108352 /nfs/dbraw/zinc/10/83/52/563108352.db2.gz KOLANRYOTHLHJT-KENPWYROSA-N 1 1 442.600 3.694 1 0 IHAFMO O=C(NCc1cccc(-c2cccc(C[NH+]3CCOCC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040952689 563114171 /nfs/dbraw/zinc/11/41/71/563114171.db2.gz FMRRZXIQQGQXPV-UHFFFAOYSA-N 1 1 430.504 3.845 1 0 IHAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000058538216 563144105 /nfs/dbraw/zinc/14/41/05/563144105.db2.gz UOAMDMGCBWZRMH-QAPCUYQASA-N 1 1 443.931 3.900 1 0 IHAFMO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000058538216 563144107 /nfs/dbraw/zinc/14/41/07/563144107.db2.gz UOAMDMGCBWZRMH-QAPCUYQASA-N 1 1 443.931 3.900 1 0 IHAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)[nH]n1 ZINC000058538216 563144109 /nfs/dbraw/zinc/14/41/09/563144109.db2.gz UOAMDMGCBWZRMH-QAPCUYQASA-N 1 1 443.931 3.900 1 0 IHAFMO 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/nfs/dbraw/zinc/06/79/44/563067944.db2.gz SQNIJXWIDOCNNU-QGZVFWFLSA-N 1 1 437.515 3.616 1 0 IHAFMO Cc1nc2cc3c(cc2o1)CC[N@H+](CCCSc1nnc(C2CCOCC2)n1C)CC3 ZINC000029127300 563074817 /nfs/dbraw/zinc/07/48/17/563074817.db2.gz RBZIHZIBFQXVQY-UHFFFAOYSA-N 1 1 441.601 3.742 1 0 IHAFMO O[C@@H]1CCC[N@@H+](CCCNc2nc(Nc3cccc4nsnc43)nc3ccccc32)C1 ZINC000029203142 563076356 /nfs/dbraw/zinc/07/63/56/563076356.db2.gz GFJLAHMNNYVTLF-OAHLLOKOSA-N 1 1 435.557 3.637 1 0 IHAFMO CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@@H+]23)cc1 ZINC000036382414 563093915 /nfs/dbraw/zinc/09/39/15/563093915.db2.gz WLVBJZNQSRUVTQ-AEZSFPNCSA-N 1 1 444.597 3.651 3 0 IHAFMO COc1cccc([C@]23C[C@H]2C[N@@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 ZINC000038347006 563097487 /nfs/dbraw/zinc/09/74/87/563097487.db2.gz VSHFJDFDEHUHMG-HTAPYJJXSA-N 1 1 425.558 3.543 1 0 IHAFMO CCCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](C)CC[C@]513 ZINC000040498319 563104194 /nfs/dbraw/zinc/10/41/94/563104194.db2.gz LZTLVWCCEHZVHM-JVYHVUEVSA-N 1 1 425.569 3.554 1 0 IHAFMO COc1ccc([C@@H](OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccc(F)cc2)cn1 ZINC000045303002 563129711 /nfs/dbraw/zinc/12/97/11/563129711.db2.gz ZCIKGBCJLICADP-SANMLTNESA-N 1 1 449.526 3.680 1 0 IHAFMO C[C@@H](CC[NH+]1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000045371278 563133355 /nfs/dbraw/zinc/13/33/55/563133355.db2.gz QSBMDWLJXJISML-IBGZPJMESA-N 1 1 441.572 3.858 1 0 IHAFMO C[C@H](CC[NH+]1CCN(c2ccc(F)cc2)CC1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000045371283 563133446 /nfs/dbraw/zinc/13/34/46/563133446.db2.gz QSBMDWLJXJISML-LJQANCHMSA-N 1 1 441.572 3.858 1 0 IHAFMO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@@H+](C(C)C)[C@@H]2c2ccc(F)cc2)CC1)C(=O)OC ZINC000058506610 563143785 /nfs/dbraw/zinc/14/37/85/563143785.db2.gz BVNMUWNXRBKUDC-DZFGPLHGSA-N 1 1 433.568 3.970 1 0 IHAFMO CC[C@@H]1C[N@@H+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000072135130 563164130 /nfs/dbraw/zinc/16/41/30/563164130.db2.gz PYYXBHCJGTUGIW-ZJDKXOKZSA-N 1 1 445.644 3.864 1 0 IHAFMO CC[C@@H]1C[N@H+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000072135130 563164131 /nfs/dbraw/zinc/16/41/31/563164131.db2.gz PYYXBHCJGTUGIW-ZJDKXOKZSA-N 1 1 445.644 3.864 1 0 IHAFMO C[NH2+]Cc1cncc(-c2cnc3[nH]nc(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1 ZINC000072176704 563165691 /nfs/dbraw/zinc/16/56/91/563165691.db2.gz UTSGLAYQPMRERS-UHFFFAOYSA-N 1 1 435.394 3.604 1 0 IHAFMO C[NH+]1CCN(C(=O)NCc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)CC1 ZINC000073311181 563172284 /nfs/dbraw/zinc/17/22/84/563172284.db2.gz PJFLXGZBIGGCCN-UHFFFAOYSA-N 1 1 449.580 3.707 1 0 IHAFMO Cc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073313947 563172335 /nfs/dbraw/zinc/17/23/35/563172335.db2.gz FRGRMZRHUBDUDQ-SFHVURJKSA-N 1 1 446.555 3.899 1 0 IHAFMO O=C(c1cc2cc(F)ccc2[nH]1)N1C[C@]2(CCN(C[C@H]3CCC[NH2+]C3)C2)c2ccccc21 ZINC000082157921 563173850 /nfs/dbraw/zinc/17/38/50/563173850.db2.gz VCFBUZYRXPVGQV-HFJWLAOPSA-N 1 1 432.543 3.911 1 0 IHAFMO CCC[N@@H+](CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709236 563177092 /nfs/dbraw/zinc/17/70/92/563177092.db2.gz WNSSKMKKIKGQGS-QHCPKHFHSA-N 1 1 430.499 3.625 1 0 IHAFMO Cn1ccnc1C[NH+]1CCC2(CC1)c1ccccc1N(c1ccc(-n3cccc3)nc1)C2=O ZINC000084711537 563177490 /nfs/dbraw/zinc/17/74/90/563177490.db2.gz XMRQJDILDNJZQW-UHFFFAOYSA-N 1 1 438.535 3.818 1 0 IHAFMO C[NH+]1CCN(C(=O)N2CCC(c3nccn3Cc3ccccc3)(c3ccccc3)CC2)CC1 ZINC000087657503 563179971 /nfs/dbraw/zinc/17/99/71/563179971.db2.gz AMHXVALGTLRIMQ-UHFFFAOYSA-N 1 1 443.595 3.681 1 0 IHAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1F)S2 ZINC000095555150 563181316 /nfs/dbraw/zinc/18/13/16/563181316.db2.gz GJOKBHBAUQVYFQ-UTKZUKDTSA-N 1 1 427.545 3.695 1 0 IHAFMO Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(F)c2F)c2c1nc[nH+]c2N ZINC000095557278 563181638 /nfs/dbraw/zinc/18/16/38/563181638.db2.gz JCUSVFKWUQBVHH-UHFFFAOYSA-N 1 1 437.425 3.767 1 0 IHAFMO C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@H+]2C1 ZINC000085510804 291372734 /nfs/dbraw/zinc/37/27/34/291372734.db2.gz NQGYOUYEGZOZBN-WLWPBHRKSA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO CC[NH+](CC)CCCCC1CCN(CC(=O)N2C[C@H](C)C(=O)Nc3ccccc32)CC1 ZINC000005807581 562944706 /nfs/dbraw/zinc/94/47/06/562944706.db2.gz JVGJXYDMHHAVDU-FQEVSTJZSA-N 1 1 428.621 3.832 1 0 IHAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(C)cc3)C1)CC2 ZINC000013558939 562993714 /nfs/dbraw/zinc/99/37/14/562993714.db2.gz BGISCTXGJOCZFN-NRFANRHFSA-N 1 1 438.568 3.944 1 0 IHAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)CCN2S(C)(=O)=O ZINC000013761429 563005101 /nfs/dbraw/zinc/00/51/01/563005101.db2.gz MEOJGBDHYIOFKS-FQEVSTJZSA-N 1 1 428.598 3.612 1 0 IHAFMO Cc1ccc(N(C)C)nc1C[NH2+]CC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1 ZINC000013797304 563007452 /nfs/dbraw/zinc/00/74/52/563007452.db2.gz JPRGQSFVWFYUDK-UHFFFAOYSA-N 1 1 436.934 3.983 1 0 IHAFMO O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCC[N@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000015080582 563017576 /nfs/dbraw/zinc/01/75/76/563017576.db2.gz FYILZDVLNOHWES-MRXNPFEDSA-N 1 1 430.434 3.532 3 0 IHAFMO Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CC[N@H+](Cc1ccnc3ccccc13)CC2 ZINC000020514409 563025003 /nfs/dbraw/zinc/02/50/03/563025003.db2.gz GGGBVGZLBBPXMD-IBGZPJMESA-N 1 1 440.551 3.684 1 0 IHAFMO O=C1CCCN1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026382594 563031488 /nfs/dbraw/zinc/03/14/88/563031488.db2.gz GUAKGWYDXPBRKT-ISKFKSNPSA-N 1 1 425.523 3.782 1 0 IHAFMO C[N@H+]1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(CCc3cccc(F)c3)C[C@@H]21 ZINC000026567260 563033168 /nfs/dbraw/zinc/03/31/68/563033168.db2.gz MYHMUTRJJUPFSG-SEIBCYHCSA-N 1 1 444.558 3.677 1 0 IHAFMO O[C@H](Cn1ccc2cccnc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576609 563033734 /nfs/dbraw/zinc/03/37/34/563033734.db2.gz FVVGWGPKJPPLGH-VWLOTQADSA-N 1 1 426.564 3.804 1 0 IHAFMO NC(N)=[NH+]OCCCOc1cc(Cl)cc(C(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC000027197298 563040536 /nfs/dbraw/zinc/04/05/36/563040536.db2.gz DMQFUYWZBDUMCV-UHFFFAOYSA-N 1 1 444.963 3.618 1 0 IHAFMO [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827014 563066561 /nfs/dbraw/zinc/06/65/61/563066561.db2.gz OKHUDYOUNFDWEI-SFTDATJTSA-N 1 1 440.440 3.579 1 0 IHAFMO CCCC[N@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21CC[C@](OC)([C@@H]3O5)[C@@H](C(C)(C)O)C1 ZINC000029245540 563077167 /nfs/dbraw/zinc/07/71/67/563077167.db2.gz LLZSPMBAHRPHRA-KNLIIKEYSA-N 1 1 427.585 3.778 1 0 IHAFMO COc1ccc([C@@H](CC[NH+]2CCOCC2)c2c(OC)cc(OC)c3ccc(=O)oc32)cc1 ZINC000034114912 563085661 /nfs/dbraw/zinc/08/56/61/563085661.db2.gz XSQSYZKONQBRRO-LJQANCHMSA-N 1 1 439.508 3.673 3 0 IHAFMO CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)O[C@@H]1CCC[N@@H+](C)C1 ZINC000034207845 563085872 /nfs/dbraw/zinc/08/58/72/563085872.db2.gz WKEZGEHTYROLRA-MRXNPFEDSA-N 1 1 438.553 3.935 1 0 IHAFMO C[N@@H+](Cc1ccc(Cl)c(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000038253866 563097276 /nfs/dbraw/zinc/09/72/76/563097276.db2.gz VCJXLTGSEZMBGI-IBGZPJMESA-N 1 1 427.282 3.883 1 0 IHAFMO CN(C)C[C@H]1CCC[N@@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccc(F)cc1 ZINC000045228303 563125631 /nfs/dbraw/zinc/12/56/31/563125631.db2.gz PYIRTXRTDVNPNH-HXUWFJFHSA-N 1 1 436.531 3.905 1 0 IHAFMO CN(C)C[C@H]1CCC[N@H+]1Cc1ccccc1-c1cnn(C)c(=O)c1Oc1ccc(F)cc1 ZINC000045228303 563125632 /nfs/dbraw/zinc/12/56/32/563125632.db2.gz PYIRTXRTDVNPNH-HXUWFJFHSA-N 1 1 436.531 3.905 1 0 IHAFMO Cc1c[nH]c2nc[nH+]c(N3C[C@H]4CC[C@@H](C3)N4C(=O)Nc3cccc(Br)c3)c12 ZINC000045319178 563130090 /nfs/dbraw/zinc/13/00/90/563130090.db2.gz ZYOHQBDYDFWQRU-IYBDPMFKSA-N 1 1 441.333 3.914 1 0 IHAFMO C/C=C/C[N@@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 ZINC000056727995 563142715 /nfs/dbraw/zinc/14/27/15/563142715.db2.gz WIPQYHNDILMGTM-UWGZBNAHSA-N 1 1 425.310 3.977 1 0 IHAFMO O=C(CN1CCCC1)Nc1ccc(CCc2ccc(NC(=O)C[NH+]3CCCC3)cc2)cc1 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LDJBZHHJYZPGMY-UHFFFAOYSA-N 1 1 445.017 3.788 1 0 IHAFMO CN1CCN(CC[NH2+]Cc2cn(-c3ccc(F)cc3F)nc2-c2cccc(Cl)c2)CC1 ZINC000096938979 563199941 /nfs/dbraw/zinc/19/99/41/563199941.db2.gz NPSGNDVZGHYSBO-UHFFFAOYSA-N 1 1 445.945 3.808 1 0 IHAFMO C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O ZINC000070454875 291373014 /nfs/dbraw/zinc/37/30/14/291373014.db2.gz IUKLSMSEHKDIIP-UNDFRZIUSA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO C[N@@H+](CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000000601169 562918580 /nfs/dbraw/zinc/91/85/80/562918580.db2.gz HGIVBBHIACENDG-UHFFFAOYSA-N 1 1 430.911 3.759 1 0 IHAFMO COC(=O)/C=C1/CC[N@@H+](C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449200 562987072 /nfs/dbraw/zinc/98/70/72/562987072.db2.gz XVAYHCVKNSKOJY-WBILKINKSA-N 1 1 425.356 3.722 1 0 IHAFMO O=c1[nH]c2c(s1)c(CC[NH2+]CCCCCCOCCc1ccc(O)cc1)ccc2O ZINC000013524206 562991500 /nfs/dbraw/zinc/99/15/00/562991500.db2.gz SIQJSRQQENMHOG-UHFFFAOYSA-N 1 1 430.570 3.953 1 0 IHAFMO COc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Nc1cccc2[nH]ccc21 ZINC000013559418 562993852 /nfs/dbraw/zinc/99/38/52/562993852.db2.gz YYPUMNHXDHFAKD-UHFFFAOYSA-N 1 1 433.512 3.964 1 0 IHAFMO CCNc1ccc[nH+]c1N1CCN(C(=O)[C@]2(C)CCc3c(C)c(O)c(C)c(C)c3O2)CC1 ZINC000013651280 562999214 /nfs/dbraw/zinc/99/92/14/562999214.db2.gz XFRCTEOFUJKTHL-VWLOTQADSA-N 1 1 438.572 3.577 1 0 IHAFMO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([N@H+]5CCOC(C)(C)C5)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO ZINC000013762204 563005350 /nfs/dbraw/zinc/00/53/50/563005350.db2.gz GIMVRKZRJMTEEQ-MOKQGQCQSA-N 1 1 447.660 3.657 1 0 IHAFMO CC(=O)N(Cc1ccccc1)C[C@@H]1CC[N@@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794077 563007078 /nfs/dbraw/zinc/00/70/78/563007078.db2.gz POKWFAKJJPVMRZ-JOCHJYFZSA-N 1 1 442.567 3.662 1 0 IHAFMO COc1cccc2c1CC[C@H]1C[N@H+](CCN3Cc4cc(OC)c(OC)cc4NC3=O)C[C@@H]21 ZINC000013863042 563013177 /nfs/dbraw/zinc/01/31/77/563013177.db2.gz HJYOVHVIYFAHDI-OXJNMPFZSA-N 1 1 437.540 3.722 1 0 IHAFMO C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@@H+](CCc3ccccc3)C2)C1=O ZINC000026383906 563031538 /nfs/dbraw/zinc/03/15/38/563031538.db2.gz BTHAUVMXXHPFKU-TZIWHRDSSA-N 1 1 434.536 3.698 1 0 IHAFMO O[C@@H](Cn1cnc2ccccc21)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000026576047 563033625 /nfs/dbraw/zinc/03/36/25/563033625.db2.gz VJQGEEWWQQUPMG-XMMPIXPASA-N 1 1 426.564 3.804 1 0 IHAFMO CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1cccc(N)c1 ZINC000027746128 563046676 /nfs/dbraw/zinc/04/66/76/563046676.db2.gz VSCAXFHHZFYAIN-LOSJGSFVSA-N 1 1 429.564 3.667 1 0 IHAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@H]21 ZINC000034800969 563087357 /nfs/dbraw/zinc/08/73/57/563087357.db2.gz BGHNZJFYSHXJFO-BEFAXECRSA-N 1 1 431.492 3.519 1 0 IHAFMO c1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@H+]4CCC[C@H]4C3)n12 ZINC000036477683 563095514 /nfs/dbraw/zinc/09/55/14/563095514.db2.gz JQRMXKBXTJQYNI-MYIHVTGJSA-N 1 1 442.611 3.913 1 0 IHAFMO CC(=O)Nc1cc(-c2cccc(O[C@H]3CC[N@H+](C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040894312 563110270 /nfs/dbraw/zinc/11/02/70/563110270.db2.gz UAVPYOCGCXNBPX-NRFANRHFSA-N 1 1 434.544 3.766 1 0 IHAFMO COc1cc2[nH+]c(NCCc3ccccc3)nc(NCc3cnn(C)c3C)c2cc1OC ZINC000045167888 563122441 /nfs/dbraw/zinc/12/24/41/563122441.db2.gz GGUFCCCEHAJOQW-UHFFFAOYSA-N 1 1 432.528 3.956 1 0 IHAFMO COc1ccc([C@@H](OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)cn1 ZINC000045188413 563123074 /nfs/dbraw/zinc/12/30/74/563123074.db2.gz PFUDKNGOYHRVNW-SANMLTNESA-N 1 1 431.536 3.541 1 0 IHAFMO C[C@@H]1CN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C[C@H](C)[N@@H+]1C1CCC1 ZINC000062224989 563152204 /nfs/dbraw/zinc/15/22/04/563152204.db2.gz ZICGCWZRKDXTNP-YDIMBITNSA-N 1 1 434.563 3.897 1 0 IHAFMO NC(=O)c1ccc2c(c1)CCCN2c1ccc(CNC2CC[NH+](C3CCOCC3)CC2)cc1 ZINC000066263317 563160913 /nfs/dbraw/zinc/16/09/13/563160913.db2.gz KNCBWLPRVGFIGB-UHFFFAOYSA-N 1 1 448.611 3.603 1 0 IHAFMO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@H+]4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 ZINC000095872144 563194669 /nfs/dbraw/zinc/19/46/69/563194669.db2.gz QXOMSULLTMTKRP-GMQQYTKMSA-N 1 1 428.580 3.877 1 0 IHAFMO Cc1cc(N2CC[C@@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000096929269 563198580 /nfs/dbraw/zinc/19/85/80/563198580.db2.gz JPRNSFJGDQASLM-GHTZIAJQSA-N 1 1 441.597 3.714 1 0 IHAFMO C[C@H]1CC[C@@H]2[N@@H+](C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070454873 291373007 /nfs/dbraw/zinc/37/30/07/291373007.db2.gz IUKLSMSEHKDIIP-APXHOZJESA-N 1 1 431.661 3.678 1 0 biogenic,in-vitro IHAFMO C[C@H]1CC[C@H]2[N@@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O ZINC000070454872 291373073 /nfs/dbraw/zinc/37/30/73/291373073.db2.gz IQDIERHFZVCNRZ-YJEFBLOJSA-N 1 1 429.645 3.886 1 0 biogenic,in-vitro IHAFMO Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@H]1CCCCC[N@@H+]1C ZINC000011995562 562980171 /nfs/dbraw/zinc/98/01/71/562980171.db2.gz ZCPZDANLZJWIPS-JOCHJYFZSA-N 1 1 447.539 3.788 1 0 IHAFMO CC(C)c1c(C(=O)N(C)C[C@@H]2CCC[N@@H+](C)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012121604 562980772 /nfs/dbraw/zinc/98/07/72/562980772.db2.gz LLVCYZIMXUPMAF-QGZVFWFLSA-N 1 1 438.601 3.928 1 0 IHAFMO Clc1ccc2c(c1Nc1ncnc3cc(OCCC[NH+]4CCOCC4)ccc31)OCO2 ZINC000013559426 562993916 /nfs/dbraw/zinc/99/39/16/562993916.db2.gz OYPGCPMXBSZMAZ-UHFFFAOYSA-N 1 1 442.903 3.857 1 0 IHAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN(C)C(=O)C(C)C)n2C)CC1 ZINC000013743831 563003711 /nfs/dbraw/zinc/00/37/11/563003711.db2.gz WCBYKNPMNGMTAF-UHFFFAOYSA-N 1 1 426.605 3.749 1 0 IHAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807846 563008595 /nfs/dbraw/zinc/00/85/95/563008595.db2.gz ZDDVINUQFJEMFL-DNVCBOLYSA-N 1 1 447.560 3.575 1 0 IHAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807844 563008634 /nfs/dbraw/zinc/00/86/34/563008634.db2.gz ZDDVINUQFJEMFL-HNAYVOBHSA-N 1 1 447.560 3.575 1 0 IHAFMO COc1cccc2c(C(=O)N[C@H](C)Cc3ccccc3)c(C)n(CC[NH+]3CCOCC3)c21 ZINC000013817277 563009590 /nfs/dbraw/zinc/00/95/90/563009590.db2.gz QOIUGIXJHHEJCO-LJQANCHMSA-N 1 1 435.568 3.652 1 0 IHAFMO O=c1[nH]c2cc(Br)ccc2n1C1CC[NH+](C[C@H]2COc3ccccc3O2)CC1 ZINC000027896455 563048163 /nfs/dbraw/zinc/04/81/63/563048163.db2.gz NSVUKCQKNMMDMP-INIZCTEOSA-N 1 1 444.329 3.569 1 0 IHAFMO O=c1[nH]c2cc(Br)ccc2n1C1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1 ZINC000027896448 563048172 /nfs/dbraw/zinc/04/81/72/563048172.db2.gz NSVUKCQKNMMDMP-MRXNPFEDSA-N 1 1 444.329 3.569 1 0 IHAFMO COc1ccc2[nH+]ccc(-n3ncc4c3CCN(Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703190 563061567 /nfs/dbraw/zinc/06/15/67/563061567.db2.gz GJIIOUDRNPCWST-UHFFFAOYSA-N 1 1 428.492 3.759 1 0 IHAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCc4c([nH]c5ccccc54)C3)C[N@@H+](C)[C@@H]1C2 ZINC000028950423 563069475 /nfs/dbraw/zinc/06/94/75/563069475.db2.gz IJWFRTSKNOENFW-MPCDZSKCSA-N 1 1 429.564 3.797 1 0 IHAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cc2cc(I)ccc2cc1OC ZINC000029469268 563080460 /nfs/dbraw/zinc/08/04/60/563080460.db2.gz GCZXCWWIJNGSKF-INIZCTEOSA-N 1 1 438.309 3.667 1 0 IHAFMO C[N@@H+](Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034661615 563086831 /nfs/dbraw/zinc/08/68/31/563086831.db2.gz GUUAOTGRAGARIQ-IBGZPJMESA-N 1 1 426.389 3.595 1 0 IHAFMO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC ZINC000042888770 563115998 /nfs/dbraw/zinc/11/59/98/563115998.db2.gz SULDHGUMUNQJLE-UHFFFAOYSA-N 1 1 434.536 3.901 1 0 IHAFMO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2)Cc2ccccc2)cc1OC ZINC000042888770 563115999 /nfs/dbraw/zinc/11/59/99/563115999.db2.gz SULDHGUMUNQJLE-UHFFFAOYSA-N 1 1 434.536 3.901 1 0 IHAFMO O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3C[N@@H+]4C[C@@H]3CCc4[nH]c5ccc(F)cc5c4C3)c2o1 ZINC000045245344 563126465 /nfs/dbraw/zinc/12/64/65/563126465.db2.gz JDKQOFWWKCLDDD-DJIMGWMZSA-N 1 1 432.499 3.810 1 0 IHAFMO C[N@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1 ZINC000045357123 563132748 /nfs/dbraw/zinc/13/27/48/563132748.db2.gz HEHKUMIGMLBRDW-OAQYLSRUSA-N 1 1 449.016 3.980 1 0 IHAFMO Cc1ccc(OCCCC[N@H+](C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049114420 563138634 /nfs/dbraw/zinc/13/86/34/563138634.db2.gz JRVRAPFQNSIBJC-QHCPKHFHSA-N 1 1 430.499 3.544 1 0 IHAFMO O=C(C[NH+]1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c2ccccc2[nH]c1-3 ZINC000049784461 563139680 /nfs/dbraw/zinc/13/96/80/563139680.db2.gz QCNQXHWYZYJQDL-UHFFFAOYSA-N 1 1 427.508 3.525 1 0 in-vivo IHAFMO COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000056870780 563142704 /nfs/dbraw/zinc/14/27/04/563142704.db2.gz HKUIBYDTKWHKJU-ORZNUPDKSA-N 1 1 428.532 3.876 1 0 IHAFMO CCc1[nH+]c2ccc(C(=O)NCCCn3ccnc3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061905424 563148385 /nfs/dbraw/zinc/14/83/85/563148385.db2.gz HMNWOMWEWSYYLP-UHFFFAOYSA-N 1 1 446.555 3.558 3 0 IHAFMO Cc1ccc(C[NH2+]CC2(F)CCN(C(=O)c3sccc3Br)CC2)nc1 ZINC000064527232 563154485 /nfs/dbraw/zinc/15/44/85/563154485.db2.gz LPFXKFRCAYCTBG-UHFFFAOYSA-N 1 1 426.355 3.948 1 0 IHAFMO O=C(c1c2ccccc2n(-c2ccccc2)c1Oc1ccccc1)N1CC[NH2+][C@@H](CO)C1 ZINC000064526697 563154398 /nfs/dbraw/zinc/15/43/98/563154398.db2.gz XETRMXLOEGTCKH-LJQANCHMSA-N 1 1 427.504 3.829 1 0 IHAFMO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NC[C@H]1CCC[N@@H+]1CCC2 ZINC000066156802 563159689 /nfs/dbraw/zinc/15/96/89/563159689.db2.gz WQTXERXALASGRT-GOSISDBHSA-N 1 1 434.584 3.862 1 0 in-vitro IHAFMO Cc1nc2ccc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCC[N@H+](C(C)C)C1 ZINC000073311964 563172271 /nfs/dbraw/zinc/17/22/71/563172271.db2.gz ZFKOKTXAQZSURA-KRWDZBQOSA-N 1 1 436.512 3.741 1 0 IHAFMO CC(=O)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2CCOc1ccc(Oc2nc3ncccc3s2)cc1 ZINC000095560178 563182210 /nfs/dbraw/zinc/18/22/10/563182210.db2.gz XBQCNPXYQLNNGX-AYHJJNSGSA-N 1 1 438.553 3.994 1 0 IHAFMO CCCOc1cccc(C[N@H+]2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000095572680 563184843 /nfs/dbraw/zinc/18/48/43/563184843.db2.gz KMPNAVMNUBHZKH-FDDCHVKYSA-N 1 1 447.576 3.692 1 0 IHAFMO O=S(=O)(N[C@H]1CC[N@H+](CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1 ZINC000095576198 563185952 /nfs/dbraw/zinc/18/59/52/563185952.db2.gz GTWOHZJMQWACQH-NRFANRHFSA-N 1 1 440.540 3.924 1 0 IHAFMO O=S(=O)(N[C@H]1CC[N@@H+](CCOc2ccccc2-c2ccccc2)C1)c1ccc(F)cc1 ZINC000095576198 563185953 /nfs/dbraw/zinc/18/59/53/563185953.db2.gz GTWOHZJMQWACQH-NRFANRHFSA-N 1 1 440.540 3.924 1 0 IHAFMO COc1c2cc(Cl)ccc2oc1C(=O)N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1 ZINC000095577629 563186386 /nfs/dbraw/zinc/18/63/86/563186386.db2.gz OIRQDWMLNIFQQH-AZUAARDMSA-N 1 1 425.916 3.925 1 0 IHAFMO CC[N@@H+](C)Cc1ccc(N2CCC(NC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1 ZINC000095579031 563186838 /nfs/dbraw/zinc/18/68/38/563186838.db2.gz XWDMSWUZBOPIGQ-UHFFFAOYSA-N 1 1 429.568 3.994 1 0 IHAFMO COCCN(C[C@@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc(C(C)=O)cc1 ZINC000012111914 562980817 /nfs/dbraw/zinc/98/08/17/562980817.db2.gz JBCWDODWFAENAV-OAQYLSRUSA-N 1 1 434.580 3.857 3 0 IHAFMO Cc1ccc2c(c1)N(C(=O)N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796022 563007350 /nfs/dbraw/zinc/00/73/50/563007350.db2.gz WMMJTOARPOFUDT-CALCHBBNSA-N 1 1 439.560 3.600 1 0 IHAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000013807848 563008592 /nfs/dbraw/zinc/00/85/92/563008592.db2.gz ZDDVINUQFJEMFL-BEFAXECRSA-N 1 1 447.560 3.575 1 0 IHAFMO Brc1cccc(Nc2ncnc3cnc(NCCC[NH+]4CCOCC4)cc32)c1 ZINC000021289135 563025347 /nfs/dbraw/zinc/02/53/47/563025347.db2.gz OJRQYIAKSVOWNZ-UHFFFAOYSA-N 1 1 443.349 3.665 1 0 IHAFMO COc1ccc(Br)cc1C1=N[C@@H](C[NH+]2CCN(c3ccccc3)CC2)[C@@H](C)O1 ZINC000026571053 563033374 /nfs/dbraw/zinc/03/33/74/563033374.db2.gz XHTCEJWQQIHAOR-UZLBHIALSA-N 1 1 444.373 3.814 1 0 IHAFMO CC[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028641324 563060282 /nfs/dbraw/zinc/06/02/82/563060282.db2.gz QKLHYZWCYGEBKS-IBGZPJMESA-N 1 1 440.588 3.579 1 0 IHAFMO O=[S@@](Cc1cccc(Cl)c1Cl)c1nc2cc(N3CC[NH2+]CC3)c(F)cc2[nH]1 ZINC000029050605 563073075 /nfs/dbraw/zinc/07/30/75/563073075.db2.gz QBNVWZWYXWKTOS-HHHXNRCGSA-N 1 1 427.332 3.726 1 0 IHAFMO Cc1nc2cc3c(cc2o1)CC[N@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029126906 563074724 /nfs/dbraw/zinc/07/47/24/563074724.db2.gz OYUFXMRRZYKKDL-UHFFFAOYSA-N 1 1 438.557 3.811 1 0 IHAFMO C[NH+]1CCN(CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000029306657 563077359 /nfs/dbraw/zinc/07/73/59/563077359.db2.gz NMJWDYVOSVBLEX-JEHOKHLTSA-N 1 1 430.596 3.767 1 0 IHAFMO COc1cccc2c1[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000029340673 563078467 /nfs/dbraw/zinc/07/84/67/563078467.db2.gz AUTDQXWEIXAWCN-AEFFLSMTSA-N 1 1 447.560 3.575 1 0 IHAFMO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(Cl)ccc2o1 ZINC000034661951 563086903 /nfs/dbraw/zinc/08/69/03/563086903.db2.gz JWLDUQSVTYTOCR-UHFFFAOYSA-N 1 1 440.883 3.570 1 0 IHAFMO COc1ccc2c(c1)CC[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000034800971 563087338 /nfs/dbraw/zinc/08/73/38/563087338.db2.gz SMGPPOYWLBSXLR-UZLBHIALSA-N 1 1 447.560 3.575 1 0 IHAFMO C[NH+]1CCN(C2=Nc3cc(Cl)ccc3N(NC(=O)c3cccnc3)c3ccccc32)CC1 ZINC000036188218 563091856 /nfs/dbraw/zinc/09/18/56/563091856.db2.gz ZIMDNWHAJYFSOW-UHFFFAOYSA-N 1 1 446.942 3.857 1 0 IHAFMO O=C(COc1cccc(Cl)c1)NC1CC[NH+](Cc2cc3c(cc2Cl)OCO3)CC1 ZINC000040872622 563109027 /nfs/dbraw/zinc/10/90/27/563109027.db2.gz MLMQMUQOOFSKQS-UHFFFAOYSA-N 1 1 437.323 3.882 1 0 IHAFMO CC(C)(C)C(=O)CN(CCNc1cc[nH+]c2cc(Cl)ccc12)C(=O)c1cnccn1 ZINC000043018561 563117036 /nfs/dbraw/zinc/11/70/36/563117036.db2.gz RZYMAOWQPVRYPZ-UHFFFAOYSA-N 1 1 425.920 3.848 1 0 IHAFMO COc1ccc([C@H](OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2ccccc2)cn1 ZINC000045188410 563123126 /nfs/dbraw/zinc/12/31/26/563123126.db2.gz PFUDKNGOYHRVNW-AREMUKBSSA-N 1 1 431.536 3.541 1 0 IHAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CCN3CCCCC3=O)n2C)CC1 ZINC000053046120 563140908 /nfs/dbraw/zinc/14/09/08/563140908.db2.gz GHSIPNWAVPZPAC-UHFFFAOYSA-N 1 1 438.616 3.690 1 0 IHAFMO Cc1cc(N2CC[C@H]([N@@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 ZINC000059276542 563146538 /nfs/dbraw/zinc/14/65/38/563146538.db2.gz KAYQBTYXKUYJFY-CVDCTZTESA-N 1 1 430.556 3.891 1 0 IHAFMO COc1ccc2[nH+]c(C)cc(-n3cc(CN4CCN(c5ccc(C)cc5)CC4)nn3)c2c1 ZINC000064510409 563153975 /nfs/dbraw/zinc/15/39/75/563153975.db2.gz BRMGJGNPZMNNCR-UHFFFAOYSA-N 1 1 428.540 3.763 1 0 IHAFMO O=C(c1c2ccccc2n(-c2ccccc2)c1Oc1ccccc1)N1CC[NH2+][C@H](CO)C1 ZINC000064526695 563154395 /nfs/dbraw/zinc/15/43/95/563154395.db2.gz XETRMXLOEGTCKH-IBGZPJMESA-N 1 1 427.504 3.829 1 0 IHAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2CC[C@]3(CCc4cc(F)ccc43)C2)n1C ZINC000064746302 563156798 /nfs/dbraw/zinc/15/67/98/563156798.db2.gz JLHIRWIMDKSLJU-JOCHJYFZSA-N 1 1 427.549 3.990 1 0 IHAFMO C[C@H]1CC(=O)c2ccc(N3CC[NH+](C)CC3)cc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066156756 563159656 /nfs/dbraw/zinc/15/96/56/563159656.db2.gz MLWMWKMYRSHCPJ-SFHVURJKSA-N 1 1 449.576 3.762 1 0 IHAFMO Cc1nnc(C2CCN(C(=O)[C@@H]3C[N@H+](C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)[nH]1 ZINC000084635208 563174758 /nfs/dbraw/zinc/17/47/58/563174758.db2.gz RMRKDMGWEDWQSO-RBUKOAKNSA-N 1 1 431.531 3.611 1 0 IHAFMO O=C1[C@H](Nc2cc(F)cc(Cl)c2)CCCN1[C@@H]1CCCN(c2[nH+]cnc3[nH]ccc32)C1 ZINC000084713925 563177911 /nfs/dbraw/zinc/17/79/11/563177911.db2.gz OVBRVYHGBQUXHR-IEBWSBKVSA-N 1 1 442.926 3.822 1 0 IHAFMO